CID 6912218

Cephamycin b sodium salt

Structural Information

Molecular Formula
C25H29N3O11S
SMILES
CO/C(=C\C1=CC=C(C=C1)O)/C(=O)OCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC2)C(=O)O
InChI
InChI=1S/C25H29N3O11S/c1-37-17(10-13-6-8-15(29)9-7-13)22(35)39-11-14-12-40-24-25(38-2,23(36)28(24)19(14)21(33)34)27-18(30)5-3-4-16(26)20(31)32/h6-10,16,24,29H,3-5,11-12,26H2,1-2H3,(H,27,30)(H,31,32)(H,33,34)/b17-10-/t16-,24-,25+/m1/s1
InChIKey
BVOBPJWSXSKGOO-MYWSHXOVSA-N
Compound name
(6R,7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-[[(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-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

292
Patents

579.1523 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.15958 235.8
[M+Na]+ 602.14152 232.2
[M+NH4]+ 597.18612 230.8
[M+K]+ 618.11546 232.2
[M-H]- 578.14502 228.2
[M+Na-2H]- 600.12697 230.0
[M]+ 579.15175 231.2
[M]- 579.15285 231.2
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

patents stripe