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 253.3
[M+Na]+ 732.02816 261.1
[M+NH4]+ 727.07276 257.3
[M+K]+ 748.00210 256.6
[M-H]- 708.03166 251.4
[M+Na-2H]- 730.01361 270.4
[M]+ 709.03839 255.7
[M]- 709.03949 255.7
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.