CID 3040512

Phenoxyacetyl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C48H82N14O13
SMILES
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)COC2=CC=CC=C2)C(C)O)CCN)CCN)CC(C)C
InChI
InChI=1S/C48H82N14O13/c1-25(2)22-35-45(71)56-30(12-17-49)40(66)55-33(15-20-52)44(70)62-38(27(5)63)47(73)53-21-16-34(43(69)54-31(13-18-50)42(68)59-36(23-26(3)4)46(72)60-35)57-41(67)32(14-19-51)58-48(74)39(28(6)64)61-37(65)24-75-29-10-8-7-9-11-29/h7-11,25-28,30-36,38-39,63-64H,12-24,49-52H2,1-6H3,(H,53,73)(H,54,69)(H,55,66)(H,56,71)(H,57,67)(H,58,74)(H,59,68)(H,60,72)(H,61,65)(H,62,70)
InChIKey
IMYGSQFHCJNQMC-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-phenoxyacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1062.6185 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.6258 313.0
[M+Na]+ 1085.6077 307.6
[M-H]- 1061.6112 303.4
[M+NH4]+ 1080.6523 307.6
[M+K]+ 1101.5817 293.5
[M+H-H2O]+ 1045.6158 278.2
[M+HCOO]- 1107.6167 307.0
[M+CH3COO]- 1121.6324 308.7
[M+Na-2H]- 1083.5932 331.6
[M]+ 1062.6180 320.2
[M]- 1062.6190 320.2
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.