CID 73897258

Colistimethatesodium

Structural Information

Molecular Formula
C57H108N16O25S4
SMILES
CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCNCS(=O)(=O)O)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCN)CCNCS(=O)(=O)O)C(C)O
InChI
InChI=1S/C57H108N16O25S4/c1-9-34(6)12-10-11-13-45(76)64-38(15-21-59-28-99(87,88)89)52(81)73-47(36(8)75)57(86)69-40(17-23-61-30-101(93,94)95)49(78)68-42-19-25-63-56(85)46(35(7)74)72-53(82)41(18-24-62-31-102(96,97)98)67-48(77)37(14-20-58)65-54(83)43(26-32(2)3)71-55(84)44(27-33(4)5)70-51(80)39(66-50(42)79)16-22-60-29-100(90,91)92/h32-44,46-47,59-62,74-75H,9-31,58H2,1-8H3,(H,63,85)(H,64,76)(H,65,83)(H,66,79)(H,67,77)(H,68,78)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)
InChIKey
ZXYYNNMHQSUIER-UHFFFAOYSA-N
Compound name
[2-[11-(2-aminoethyl)-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(6-methyloctanoylamino)-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-14-[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1544.6554 Da
Monoisotopic Mass

-13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1545.6627 320.7
[M+Na]+ 1567.6446 331.1
[M+NH4]+ 1562.6892 330.4
[M+K]+ 1583.6186 323.5
[M-H]- 1543.6481 325.6
[M+Na-2H]- 1565.6301 350.2
[M]+ 1544.6549 329.7
[M]- 1544.6559 329.7
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.