CID 49766892

5-[2-[(3-amino-1-hydroxy-3-oxo-propyl)-(hexadecanoylamino)-tetrahydroxy-(1-hydroxyethyl)-methyl-hexaoxo-[?]yl]-1,2-dihydroxy-ethyl]-2-hydroxy-benzenesulfonic acid

Structural Information

Molecular Formula
C51H82N8O20S
SMILES
CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC(=C(C=C4)O)S(=O)(=O)O)O)O)C(CC(=O)N)O)C)O)O)O
InChI
InChI=1S/C51H82N8O20S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-30-22-34(64)47(72)57-49(74)41-42(67)26(2)24-59(41)51(76)39(33(63)23-36(52)65)55-48(73)40(44(69)43(68)28-18-19-32(62)35(20-28)80(77,78)79)56-46(71)31-21-29(61)25-58(31)50(75)38(27(3)60)54-45(30)70/h18-20,26-27,29-31,33-34,38-44,47,60-64,67-69,72H,4-17,21-25H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79)
InChIKey
DVDRPESAQKMYJD-UHFFFAOYSA-N
Compound name
5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-18-(hexadecanoylamino)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

1158.5366 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.5439 312.0
[M+Na]+ 1181.5258 312.6
[M-H]- 1157.5293 306.3
[M+NH4]+ 1176.5704 309.3
[M+K]+ 1197.4998 300.1
[M+H-H2O]+ 1141.5339 284.1
[M+HCOO]- 1203.5348 309.0
[M+CH3COO]- 1217.5505 310.9
[M+Na-2H]- 1179.5113 318.4
[M]+ 1158.5361 315.1
[M]- 1158.5371 315.1
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.