CID 3040550

Beta-naphthalenecarbonyl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C51H82N14O12
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)NC(=O)C2=CC3=CC=CC=C3C=C2)C(C)O)CCN)CCN)CC(C)C
InChI
InChI=1S/C51H82N14O12/c1-26(2)23-38-48(74)59-33(13-18-52)43(69)58-36(16-21-55)47(73)65-40(28(5)66)50(76)56-22-17-37(46(72)57-34(14-19-53)45(71)62-39(24-27(3)4)49(75)63-38)60-44(70)35(15-20-54)61-51(77)41(29(6)67)64-42(68)32-12-11-30-9-7-8-10-31(30)25-32/h7-12,25-29,33-41,66-67H,13-24,52-55H2,1-6H3,(H,56,76)(H,57,72)(H,58,69)(H,59,74)(H,60,70)(H,61,77)(H,62,71)(H,63,75)(H,64,68)(H,65,73)
InChIKey
TZNPVPLDJQXZLM-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]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1082.6237 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.6310 318.0
[M+Na]+ 1105.6129 325.2
[M+NH4]+ 1100.6575 325.6
[M+K]+ 1121.5869 318.9
[M-H]- 1081.6164 320.3
[M+Na-2H]- 1103.5984 338.3
[M]+ 1082.6232 324.8
[M]- 1082.6242 324.8
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.