CID 62977

92665-29-7

Structural Information

Molecular Formula
C18H19N3O5S
SMILES
CC=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O
InChI
InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1
InChIKey
WDLWHQDACQUCJR-PBFPGSCMSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

286
References

30592
Patents

389.10455 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.11183 192.4
[M+Na]+ 412.09377 193.3
[M-H]- 388.09727 193.5
[M+NH4]+ 407.13837 194.1
[M+K]+ 428.06771 192.7
[M+H-H2O]+ 372.10181 177.1
[M+HCOO]- 434.10275 199.9
[M+CH3COO]- 448.11840 223.6
[M+Na-2H]- 410.07922 187.6
[M]+ 389.10400 198.7
[M]- 389.10510 198.7
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.