CID 216259

Colistinmethanesulfonic acid

Structural Information

Molecular Formula
C58H110N16O28S5
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)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)C(C)O
InChI
InChI=1S/C58H110N16O28S5/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)
InChIKey
BSSIRFLGSWHWDE-UHFFFAOYSA-N
Compound name
[2-[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-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

205
References

541
Patents

1638.6279 Da
Monoisotopic Mass

-16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1639.6352 303.1
[M+Na]+ 1661.6171 300.8
[M-H]- 1637.6206 304.6
[M+NH4]+ 1656.6617 301.0
[M+K]+ 1677.5911 287.5
[M+H-H2O]+ 1621.6252 280.3
[M+HCOO]- 1683.6261 300.4
[M+CH3COO]- 1697.6418 301.5
[M+Na-2H]- 1659.6026 330.6
[M]+ 1638.6274 300.8
[M]- 1638.6284 300.8
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.