CID 3040264

Alpha-n-n-nonanoyl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C49H92N14O12
SMILES
CCCCCCCCC(=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/C49H92N14O12/c1-8-9-10-11-12-13-14-38(66)62-40(30(7)65)49(75)59-33(17-22-52)42(68)58-35-19-24-54-48(74)39(29(6)64)63-45(71)34(18-23-53)56-41(67)31(15-20-50)57-46(72)36(25-27(2)3)61-47(73)37(26-28(4)5)60-43(69)32(16-21-51)55-44(35)70/h27-37,39-40,64-65H,8-26,50-53H2,1-7H3,(H,54,74)(H,55,70)(H,56,67)(H,57,72)(H,58,68)(H,59,75)(H,60,69)(H,61,73)(H,62,66)(H,63,71)
InChIKey
JGIUTNRISAHFMI-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]nonanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1068.7019 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.7092 321.9
[M+Na]+ 1091.6911 315.5
[M-H]- 1067.6946 311.2
[M+NH4]+ 1086.7357 315.7
[M+K]+ 1107.6651 301.4
[M+H-H2O]+ 1051.6992 288.0
[M+HCOO]- 1113.7001 315.0
[M+CH3COO]- 1127.7158 316.6
[M+Na-2H]- 1089.6766 340.1
[M]+ 1068.7014 326.0
[M]- 1068.7024 326.0
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.