CID 3040268

N-hexanoyl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C46H86N14O12
SMILES
CCCCCC(=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/C46H86N14O12/c1-8-9-10-11-35(63)59-37(27(7)62)46(72)56-30(14-19-49)39(65)55-32-16-21-51-45(71)36(26(6)61)60-42(68)31(15-20-50)53-38(64)28(12-17-47)54-43(69)33(22-24(2)3)58-44(70)34(23-25(4)5)57-40(66)29(13-18-48)52-41(32)67/h24-34,36-37,61-62H,8-23,47-50H2,1-7H3,(H,51,71)(H,52,67)(H,53,64)(H,54,69)(H,55,65)(H,56,72)(H,57,66)(H,58,70)(H,59,63)(H,60,68)
InChIKey
UOYCSCUXJHPJSJ-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]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1026.6549 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.6622 314.3
[M+Na]+ 1049.6441 307.8
[M-H]- 1025.6476 303.6
[M+NH4]+ 1044.6887 308.2
[M+K]+ 1065.6181 294.1
[M+H-H2O]+ 1009.6522 280.6
[M+HCOO]- 1071.6531 307.7
[M+CH3COO]- 1085.6688 309.4
[M+Na-2H]- 1047.6296 332.2
[M]+ 1026.6544 318.6
[M]- 1026.6554 318.6
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.