CID 456856

Lipopeptide der a-2a

Structural Information

Molecular Formula
C50H81N8O18P
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(CNC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(CC4=CC=C(C=C4)OP(=O)(O)O)O)C(CC(=O)N)O)O)O
InChI
InChI=1S/C50H81N8O18P/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(66)53-34-22-31(60)25-52-48(70)44-36(62)18-19-57(44)50(72)43(38(64)24-39(51)65)56-47(69)42(37(63)21-30-14-16-33(17-15-30)76-77(73,74)75)55-46(68)35-23-32(61)26-58(35)49(71)41(29(4)59)54-45(34)67/h14-17,27-29,31-32,34-38,41-44,59-64H,5-13,18-26H2,1-4H3,(H2,51,65)(H,52,70)(H,53,66)(H,54,67)(H,55,68)(H,56,69)(H2,73,74,75)
InChIKey
DKZGYLUQOCMZOO-UHFFFAOYSA-N
Compound name
[4-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]phenyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1112.5406 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.5479 314.0
[M+Na]+ 1135.5298 313.0
[M-H]- 1111.5333 308.2
[M+NH4]+ 1130.5744 310.4
[M+K]+ 1151.5038 300.7
[M+H-H2O]+ 1095.5379 283.1
[M+HCOO]- 1157.5388 310.2
[M+CH3COO]- 1171.5545 312.1
[M+Na-2H]- 1133.5153 317.6
[M]+ 1112.5401 313.3
[M]- 1112.5411 313.3
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.