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

literature stripe

Patent stripe

patents stripe