CID 3040277

Alpha-n-octanoyl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C48H90N14O12
SMILES
CCCCCCCC(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O
InChI
InChI=1S/C48H90N14O12/c1-8-9-10-11-12-13-37(65)61-39(29(7)64)48(74)58-32(16-21-51)41(67)57-34-18-23-53-47(73)38(28(6)63)62-44(70)33(17-22-52)55-40(66)30(14-19-49)56-45(71)35(24-26(2)3)60-46(72)36(25-27(4)5)59-42(68)31(15-20-50)54-43(34)69/h26-36,38-39,63-64H,8-25,49-52H2,1-7H3,(H,53,73)(H,54,69)(H,55,66)(H,56,71)(H,57,67)(H,58,74)(H,59,68)(H,60,72)(H,61,65)(H,62,70)
InChIKey
YIALCTHRVKRUCE-UHFFFAOYSA-N
Compound name
N-[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1054.6863 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.6936 319.4
[M+Na]+ 1077.6755 312.9
[M-H]- 1053.6790 308.7
[M+NH4]+ 1072.7201 313.2
[M+K]+ 1093.6495 299.0
[M+H-H2O]+ 1037.6836 285.5
[M+HCOO]- 1099.6845 312.6
[M+CH3COO]- 1113.7002 314.2
[M+Na-2H]- 1075.6610 337.5
[M]+ 1054.6858 323.5
[M]- 1054.6868 323.5
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.