CID 171990392

[c151, manac3]hassallidin c

Structural Information

Molecular Formula
C85H134N12O36
SMILES
CCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C85H134N12O36/c1-13-15-16-17-18-19-20-21-22-23-27-56(130-84-69(113)70(55(107)38-124-84)133-83-64(89-44(7)101)68(112)66(110)57(37-98)131-83)67(111)81(121)95-62(41(4)100)78(118)96-63-42(5)125-82(122)53(26-24-25-34-86)92-80(120)65(43(6)126-85-73(129-48(11)105)72(128-47(10)104)71(127-46(9)103)58(132-85)39-123-45(8)102)97(12)60(109)36-88-74(114)52(32-33-59(87)108)91-75(115)51(14-2)90-76(116)54(35-49-28-30-50(106)31-29-49)93-77(117)61(40(3)99)94-79(63)119/h14,28-31,40-43,52-58,61-73,83-85,98-100,106-107,110-113H,13,15-27,32-39,86H2,1-12H3,(H2,87,108)(H,88,114)(H,89,101)(H,90,116)(H,91,115)(H,92,120)(H,93,117)(H,94,119)(H,95,121)(H,96,118)
InChIKey
PCIFTHXWWUQMRT-UHFFFAOYSA-N
Compound name
[6-[1-[24-[[2-[[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxypentadecanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1898.9023 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1899.9096 389.5
[M+Na]+ 1921.8915 381.6
[M-H]- 1897.8950 394.0
[M+NH4]+ 1916.9361 385.0
[M+K]+ 1937.8655 367.6
[M+H-H2O]+ 1881.8996 365.0
[M+HCOO]- 1943.9005 382.7
[M+CH3COO]- 1957.9162 382.0
[M+Na-2H]- 1919.8770 418.0
[M]+ 1898.9018 371.2
[M]- 1898.9028 371.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.