CID 6913748

Sodium cephamycin a

Structural Information

Molecular Formula
C25H29N3O14S2
SMILES
CO/C(=C\C1=CC=C(C=C1)OS(=O)(=O)O)/C(=O)OCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CCCC(C(=O)O)N)OC)SC2)C(=O)O
InChI
InChI=1S/C25H29N3O14S2/c1-39-17(10-13-6-8-15(9-7-13)42-44(36,37)38)22(34)41-11-14-12-43-24-25(40-2,23(35)28(24)19(14)21(32)33)27-18(29)5-3-4-16(26)20(30)31/h6-10,16,24H,3-5,11-12,26H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)(H,36,37,38)/b17-10-/t16?,24-,25+/m1/s1
InChIKey
AGMXVTRKEHGDRH-ONXOMGLWSA-N
Compound name
(6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-3-[[(Z)-2-methoxy-3-(4-sulfooxyphenyl)prop-2-enoyl]oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

659.1091 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.11638 234.3
[M+Na]+ 682.09832 238.9
[M+NH4]+ 677.14292 237.1
[M+K]+ 698.07226 236.3
[M-H]- 658.10182 230.5
[M+Na-2H]- 680.08377 256.5
[M]+ 659.10855 235.2
[M]- 659.10965 235.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.