CID 101999302

(6r,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(s)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(e)-3-(4-iminopyrimidin-1-yl)prop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C27H24N8O9S2
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O[C@@H](C3=CC(=C(C=C3)O)O)C(=O)O)/C4=CSC(=N4)N)C(=O)O)/C=C/CN5C=CC(=N)N=C5
InChI
InChI=1S/C27H24N8O9S2/c28-17-5-7-34(11-30-17)6-1-2-13-9-45-24-19(23(39)35(24)20(13)25(40)41)32-22(38)18(14-10-46-27(29)31-14)33-44-21(26(42)43)12-3-4-15(36)16(37)8-12/h1-5,7-8,10-11,19,21,24,28,36-37H,6,9H2,(H2,29,31)(H,32,38)(H,40,41)(H,42,43)/b2-1+,28-17?,33-18-/t19-,21+,24-/m1/s1
InChIKey
RCSASTDJDIXEOI-JBVQHFTOSA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-3-[(E)-3-(4-iminopyrimidin-1-yl)prop-1-enyl]-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

0
Patents

668.1108 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.11808 247.6
[M+Na]+ 691.10002 254.0
[M-H]- 667.10352 244.0
[M+NH4]+ 686.14462 250.0
[M+K]+ 707.07396 245.7
[M+H-H2O]+ 651.10806 229.1
[M+HCOO]- 713.10900 251.1
[M+CH3COO]- 727.12465 254.4
[M+Na-2H]- 689.08547 260.8
[M]+ 668.11025 279.1
[M]- 668.11135 279.1
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.