CID 3040548

2-phenylbutyryl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C50H86N14O12
SMILES
CCC(C1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC2CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O
InChI
InChI=1S/C50H86N14O12/c1-8-31(30-12-10-9-11-13-30)41(67)63-40(29(7)66)50(76)60-34(16-21-53)43(69)59-36-18-23-55-49(75)39(28(6)65)64-46(72)35(17-22-54)57-42(68)32(14-19-51)58-47(73)37(24-26(2)3)62-48(74)38(25-27(4)5)61-44(70)33(15-20-52)56-45(36)71/h9-13,26-29,31-40,65-66H,8,14-25,51-54H2,1-7H3,(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
BJOGYMCSQHBLAC-UHFFFAOYSA-N
Compound name
N-[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]-3-hydroxy-2-(2-phenylbutanoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1074.6549 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.6622 319.0
[M+Na]+ 1097.6441 313.8
[M-H]- 1073.6476 310.2
[M+NH4]+ 1092.6887 313.8
[M+K]+ 1113.6181 299.1
[M+H-H2O]+ 1057.6522 283.6
[M+HCOO]- 1119.6531 313.1
[M+CH3COO]- 1133.6688 314.6
[M+Na-2H]- 1095.6296 338.5
[M]+ 1074.6544 328.8
[M]- 1074.6554 328.8
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.