CID 171990245

[manac3]hassallidin c

Structural Information

Molecular Formula
C84H134N12O35
SMILES
CCCCCCCCCCCCCC(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)O)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C84H134N12O35/c1-12-14-15-16-17-18-19-20-21-22-23-27-55(128-83-68(111)70(54(105)38-123-83)131-82-63(88-44(7)100)67(110)65(108)56(37-97)129-82)66(109)80(120)94-61(41(4)99)77(117)95-62-42(5)124-81(121)52(26-24-25-34-85)91-79(119)64(43(6)125-84-69(112)72(127-47(10)103)71(126-46(9)102)57(130-84)39-122-45(8)101)96(11)59(107)36-87-73(113)51(32-33-58(86)106)90-74(114)50(13-2)89-75(115)53(35-48-28-30-49(104)31-29-48)92-76(116)60(40(3)98)93-78(62)118/h13,28-31,40-43,51-57,60-72,82-84,97-99,104-105,108-112H,12,14-27,32-39,85H2,1-11H3,(H2,86,106)(H,87,113)(H,88,100)(H,89,115)(H,90,114)(H,91,119)(H,92,116)(H,93,118)(H,94,120)(H,95,117)
InChIKey
BFZFZHHPNLCVGL-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-hydroxyhexadecanoyl]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-diacetyloxy-5-hydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1870.9075 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1871.9148 385.4
[M+Na]+ 1893.8967 378.1
[M-H]- 1869.9002 389.1
[M+NH4]+ 1888.9413 381.0
[M+K]+ 1909.8707 364.3
[M+H-H2O]+ 1853.9048 361.3
[M+HCOO]- 1915.9057 378.7
[M+CH3COO]- 1929.9214 378.2
[M+Na-2H]- 1891.8822 414.0
[M]+ 1870.9070 367.7
[M]- 1870.9080 367.7
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.