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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.