CID 171990370

[c151, manac3]hassallidin d

Structural Information

Molecular Formula
C86H129N11O36
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)CO)OC(=O)C)OC(=O)C)OC(=O)C)CC4=CC=C(C=C4)O)C)O)OC5C(C(C(CO5)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C86H129N11O36/c1-12-14-15-16-17-18-19-20-21-22-23-57(130-85-70(114)71(56(108)39-124-85)133-84-65(89-44(7)102)69(113)67(111)58(37-98)131-84)68(112)82(122)95-63(41(4)101)79(119)96-64-42(5)125-83(123)55(35-49-26-30-51(107)31-27-49)93-81(121)66(43(6)126-86-74(129-47(10)105)73(128-46(9)104)72(127-45(8)103)59(38-99)132-86)97(11)61(110)36-88-75(115)53(32-33-60(87)109)91-76(116)52(13-2)90-77(117)54(34-48-24-28-50(106)29-25-48)92-78(118)62(40(3)100)94-80(64)120/h13,24-31,40-43,53-59,62-74,84-86,98-101,106-108,111-114H,12,14-23,32-39H2,1-11H3,(H2,87,109)(H,88,115)(H,89,102)(H,90,117)(H,91,116)(H,92,118)(H,93,121)(H,94,120)(H,95,122)(H,96,119)
InChIKey
NJZBDGLYMRJBIH-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]-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-3,18-bis[(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]-4,5-diacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1891.8602 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1892.8675 382.8
[M+Na]+ 1914.8494 378.0
[M-H]- 1890.8529 388.0
[M+NH4]+ 1909.8940 379.7
[M+K]+ 1930.8234 362.2
[M+H-H2O]+ 1874.8575 358.9
[M+HCOO]- 1936.8584 377.5
[M+CH3COO]- 1950.8741 377.0
[M+Na-2H]- 1912.8349 410.7
[M]+ 1891.8597 370.1
[M]- 1891.8607 370.1
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.