CID 3040260

Alpha-n-n-dodecanoyl colistin nonapeptide hydrochloride

Structural Information

Molecular Formula
C52H98N14O12
SMILES
CCCCCCCCCCCC(=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/C52H98N14O12/c1-8-9-10-11-12-13-14-15-16-17-41(69)65-43(33(7)68)52(78)62-36(20-25-55)45(71)61-38-22-27-57-51(77)42(32(6)67)66-48(74)37(21-26-56)59-44(70)34(18-23-53)60-49(75)39(28-30(2)3)64-50(76)40(29-31(4)5)63-46(72)35(19-24-54)58-47(38)73/h30-40,42-43,67-68H,8-29,53-56H2,1-7H3,(H,57,77)(H,58,73)(H,59,70)(H,60,75)(H,61,71)(H,62,78)(H,63,72)(H,64,76)(H,65,69)(H,66,74)
InChIKey
SIWNZDOMQOURDM-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]dodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1110.7489 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1111.7562 329.4
[M+Na]+ 1133.7381 323.0
[M-H]- 1109.7416 318.8
[M+NH4]+ 1128.7827 323.2
[M+K]+ 1149.7121 308.5
[M+H-H2O]+ 1093.7462 295.3
[M+HCOO]- 1155.7471 322.3
[M+CH3COO]- 1169.7628 323.7
[M+Na-2H]- 1131.7236 347.9
[M]+ 1110.7484 333.2
[M]- 1110.7494 333.2
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.