CID 6913748

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
2
Annotation Hits

0
References

469
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 223.8
[M+Na]+ 682.09832 228.4
[M-H]- 658.10182 223.5
[M+NH4]+ 677.14292 226.2
[M+K]+ 698.07226 216.6
[M+H-H2O]+ 642.10636 208.3
[M+HCOO]- 704.10730 228.1
[M+CH3COO]- 718.12295 264.9
[M+Na-2H]- 680.08377 245.5
[M]+ 659.10855 246.5
[M]- 659.10965 246.5
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.