CID 461348

Wf11899b

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(CC4=CC(=C(C=C4)O)OS(=O)(=O)O)O)C(CC(=O)N)O)C)O)O)O
InChI
InChI=1S/C51H82N8O20S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(67)53-31-23-36(65)47(71)57-49(73)43-44(68)27(2)25-59(43)51(75)42(35(64)24-38(52)66)56-48(72)41(34(63)20-29-18-19-33(62)37(21-29)79-80(76,77)78)55-46(70)32-22-30(61)26-58(32)50(74)40(28(3)60)54-45(31)69/h18-19,21,27-28,30-32,34-36,40-44,47,60-65,68,71H,4-17,20,22-26H2,1-3H3,(H2,52,66)(H,53,67)(H,54,69)(H,55,70)(H,56,72)(H,57,73)(H,76,77,78)
InChIKey
HPRZPZRQNZPGHW-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]-2-hydroxyethyl]-2-hydroxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

1158.5366 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.5439 312.7
[M+Na]+ 1181.5258 313.6
[M-H]- 1157.5293 306.2
[M+NH4]+ 1176.5704 309.9
[M+K]+ 1197.4998 300.6
[M+H-H2O]+ 1141.5339 285.1
[M+HCOO]- 1203.5348 309.6
[M+CH3COO]- 1217.5505 311.5
[M+Na-2H]- 1179.5113 318.0
[M]+ 1158.5361 314.7
[M]- 1158.5371 314.7
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.