CID 656576

Cefsulodin

Structural Information

Molecular Formula
C22H21N4O8S2
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C[N+]4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p+1/t15-,17-,21-/m1/s1
InChIKey
SYLKGLMBLAAGSC-QLVMHMETSA-O
Compound name
(6R,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

359
References

10768
Patents

533.0801 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.08738 206.2
[M+Na]+ 556.06932 209.1
[M+NH4]+ 551.11392 204.4
[M+K]+ 572.04326 208.5
[M-H]- 532.07282 204.6
[M+Na-2H]- 554.05477 207.1
[M]+ 533.07955 205.4
[M]- 533.08065 205.4
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