CID 169441

Colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C40H76N14O11
SMILES
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)N)C(C)O)CCN)CCN)CC(C)C
InChI
InChI=1S/C40H76N14O11/c1-19(2)17-28-37(62)49-23(7-12-41)32(57)48-26(10-15-44)36(61)54-31(22(6)56)40(65)46-16-11-27(50-33(58)25(9-14-43)51-39(64)30(45)21(5)55)35(60)47-24(8-13-42)34(59)52-29(18-20(3)4)38(63)53-28/h19-31,55-56H,7-18,41-45H2,1-6H3,(H,46,65)(H,47,60)(H,48,57)(H,49,62)(H,50,58)(H,51,64)(H,52,59)(H,53,63)(H,54,61)
InChIKey
WNPBEUWOUYCJJR-UHFFFAOYSA-N
Compound name
2-amino-N-[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]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

97
Patents

928.5818 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.58908 287.6
[M+Na]+ 951.57102 293.7
[M+NH4]+ 946.61562 294.0
[M+K]+ 967.54496 287.1
[M-H]- 927.57452 287.7
[M+Na-2H]- 949.55647 305.4
[M]+ 928.58125 292.8
[M]- 928.58235 292.8
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