CID 3040248

Isoheptanoyl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C47H88N14O12
SMILES
CCCCCCC(=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/C47H88N14O12/c1-8-9-10-11-12-36(64)60-38(28(7)63)47(73)57-31(15-20-50)40(66)56-33-17-22-52-46(72)37(27(6)62)61-43(69)32(16-21-51)54-39(65)29(13-18-48)55-44(70)34(23-25(2)3)59-45(71)35(24-26(4)5)58-41(67)30(14-19-49)53-42(33)68/h25-35,37-38,62-63H,8-24,48-51H2,1-7H3,(H,52,72)(H,53,68)(H,54,65)(H,55,70)(H,56,66)(H,57,73)(H,58,67)(H,59,71)(H,60,64)(H,61,69)
InChIKey
VDXQACDMFXPEOW-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]heptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.6707 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.6780 316.9
[M+Na]+ 1063.6599 310.4
[M-H]- 1039.6634 306.1
[M+NH4]+ 1058.7045 310.7
[M+K]+ 1079.6339 296.6
[M+H-H2O]+ 1023.6680 283.0
[M+HCOO]- 1085.6689 310.1
[M+CH3COO]- 1099.6846 311.8
[M+Na-2H]- 1061.6454 334.9
[M]+ 1040.6702 321.1
[M]- 1040.6712 321.1
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.