CID 3040258

Alpha-n-n-undecanoyl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C51H96N14O12
SMILES
CCCCCCCCCCC(=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/C51H96N14O12/c1-8-9-10-11-12-13-14-15-16-40(68)64-42(32(7)67)51(77)61-35(19-24-54)44(70)60-37-21-26-56-50(76)41(31(6)66)65-47(73)36(20-25-55)58-43(69)33(17-22-52)59-48(74)38(27-29(2)3)63-49(75)39(28-30(4)5)62-45(71)34(18-23-53)57-46(37)72/h29-39,41-42,66-67H,8-28,52-55H2,1-7H3,(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
CVNHFOUVEGRQHN-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]undecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1096.7332 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.7405 326.9
[M+Na]+ 1119.7224 320.5
[M-H]- 1095.7259 316.3
[M+NH4]+ 1114.7670 320.7
[M+K]+ 1135.6964 306.2
[M+H-H2O]+ 1079.7305 292.8
[M+HCOO]- 1141.7314 319.9
[M+CH3COO]- 1155.7471 321.3
[M+Na-2H]- 1117.7079 345.3
[M]+ 1096.7327 330.8
[M]- 1096.7337 330.8
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.