CID 461349

Wf11899c

Structural Information

Molecular Formula
C51H82N8O19S
SMILES
CCCCCCCCCCCCCCCC(=O)NC1CCC(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
InChI
InChI=1S/C51H82N8O19S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-39(66)53-32-19-21-40(67)54-49(72)44-45(68)28(2)26-59(44)51(74)43(36(64)25-38(52)65)57-48(71)42(35(63)22-30-18-20-34(62)37(23-30)78-79(75,76)77)56-47(70)33-24-31(61)27-58(33)50(73)41(29(3)60)55-46(32)69/h18,20,23,28-29,31-33,35-36,40-45,60-64,67-68H,4-17,19,21-22,24-27H2,1-3H3,(H2,52,65)(H,53,66)(H,54,72)(H,55,69)(H,56,70)(H,57,71)(H,75,76,77)
InChIKey
BQHILXLXXUQKOO-UHFFFAOYSA-N
Compound name
[5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-18-(hexadecanoylamino)-11,21,25-trihydroxy-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

1142.5417 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1143.5490 311.6
[M+Na]+ 1165.5309 312.7
[M-H]- 1141.5344 304.7
[M+NH4]+ 1160.5755 308.7
[M+K]+ 1181.5049 299.3
[M+H-H2O]+ 1125.5390 283.4
[M+HCOO]- 1187.5399 308.5
[M+CH3COO]- 1201.5556 310.4
[M+Na-2H]- 1163.5164 316.4
[M]+ 1142.5412 314.8
[M]- 1142.5422 314.8
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