CID 3040266

Alpha-n-n-decanoyl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C50H94N14O12
SMILES
CCCCCCCCCC(=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/C50H94N14O12/c1-8-9-10-11-12-13-14-15-39(67)63-41(31(7)66)50(76)60-34(18-23-53)43(69)59-36-20-25-55-49(75)40(30(6)65)64-46(72)35(19-24-54)57-42(68)32(16-21-51)58-47(73)37(26-28(2)3)62-48(74)38(27-29(4)5)61-44(70)33(17-22-52)56-45(36)71/h28-38,40-41,65-66H,8-27,51-54H2,1-7H3,(H,55,75)(H,56,71)(H,57,68)(H,58,73)(H,59,69)(H,60,76)(H,61,70)(H,62,74)(H,63,67)(H,64,72)
InChIKey
SWHVBVIIDMDVKK-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]decanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1082.7175 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.7248 324.4
[M+Na]+ 1105.7067 318.0
[M-H]- 1081.7102 313.7
[M+NH4]+ 1100.7513 318.2
[M+K]+ 1121.6807 303.8
[M+H-H2O]+ 1065.7148 290.4
[M+HCOO]- 1127.7157 317.5
[M+CH3COO]- 1141.7314 318.9
[M+Na-2H]- 1103.6922 342.7
[M]+ 1082.7170 328.4
[M]- 1082.7180 328.4
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.