CID 101652379

(6s,7s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridin-2-yl)methoxyimino]acetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C25H23N7O10S4
SMILES
CC1=C(SC(=N1)SCC2=C(N3[C@H](CS2)[C@@H](C3=O)NC(=O)/C(=N/OCC4=CC(=O)C(=CN4O)O)/C5=CSC(=N5)N)C(=O)O)CC(=O)O
InChI
InChI=1S/C25H23N7O10S4/c1-9-15(3-17(35)36)46-25(27-9)45-8-16-20(23(39)40)32-12(7-43-16)19(22(32)38)29-21(37)18(11-6-44-24(26)28-11)30-42-5-10-2-13(33)14(34)4-31(10)41/h2,4,6,12,19,34,41H,3,5,7-8H2,1H3,(H2,26,28)(H,29,37)(H,35,36)(H,39,40)/b30-18+/t12-,19+/m1/s1
InChIKey
CDVRFBGCECZUCK-NXQVOKNZSA-N
Compound name
(6S,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridin-2-yl)methoxyimino]acetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.03894 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.04622 245.1
[M+Na]+ 732.02816 256.2
[M-H]- 708.03166 244.4
[M+NH4]+ 727.07276 249.9
[M+K]+ 748.00210 248.2
[M+H-H2O]+ 692.03620 231.8
[M+HCOO]- 754.03714 251.0
[M+CH3COO]- 768.05279 254.1
[M+Na-2H]- 730.01361 254.3
[M]+ 709.03839 279.9
[M]- 709.03949 279.9
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.