CID 71719688

Schembl192748

Structural Information

Molecular Formula
C20H17N5O9S2
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
InChI
InChI=1S/C20H17N5O9S2/c21-20-22-8(6-36-20)12(24-34-14(19(32)33)7-1-2-10(26)11(27)5-7)15(28)23-13-16(29)25-9(18(30)31)3-4-35-17(13)25/h1-3,5-6,13-14,17,26-27H,4H2,(H2,21,22)(H,23,28)(H,30,31)(H,32,33)/b24-12+/t13-,14+,17-/m1/s1
InChIKey
ILZCDOYRDFDUPN-UITOYEBDSA-N
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(S)-carboxy-(3,4-dihydroxyphenyl)methoxy]iminoacetyl]amino]-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

953
Patents

535.04675 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.05403 216.3
[M+Na]+ 558.03597 214.1
[M+NH4]+ 553.08057 212.4
[M+K]+ 574.00991 216.0
[M-H]- 534.03947 212.2
[M+Na-2H]- 556.02142 212.9
[M]+ 535.04620 213.4
[M]- 535.04730 213.4
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

patents stripe