CID 3040262

Alpha-n-n-tetradecanoyl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C54H102N14O12
SMILES
CCCCCCCCCCCCCC(=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/C54H102N14O12/c1-8-9-10-11-12-13-14-15-16-17-18-19-43(71)67-45(35(7)70)54(80)64-38(22-27-57)47(73)63-40-24-29-59-53(79)44(34(6)69)68-50(76)39(23-28-58)61-46(72)36(20-25-55)62-51(77)41(30-32(2)3)66-52(78)42(31-33(4)5)65-48(74)37(21-26-56)60-49(40)75/h32-42,44-45,69-70H,8-31,55-58H2,1-7H3,(H,59,79)(H,60,75)(H,61,72)(H,62,77)(H,63,73)(H,64,80)(H,65,74)(H,66,78)(H,67,71)(H,68,76)
InChIKey
WALMMPQHGXXOMP-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]tetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1138.7802 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1139.7875 334.4
[M+Na]+ 1161.7694 328.0
[M-H]- 1137.7729 323.8
[M+NH4]+ 1156.8140 328.1
[M+K]+ 1177.7434 313.3
[M+H-H2O]+ 1121.7775 300.1
[M+HCOO]- 1183.7784 327.1
[M+CH3COO]- 1197.7941 328.4
[M+Na-2H]- 1159.7549 353.0
[M]+ 1138.7797 338.0
[M]- 1138.7807 338.0
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.