CID 3045508

60947-78-6

Structural Information

Molecular Formula
C19H22N2O7S
SMILES
CC1(C(N2C(S1)C(C2=O)NC(=O)CC(C3=CC=C(C=C3)OC)C(=O)O)C(=O)O)C
InChI
InChI=1S/C19H22N2O7S/c1-19(2)14(18(26)27)21-15(23)13(16(21)29-19)20-12(22)8-11(17(24)25)9-4-6-10(28-3)7-5-9/h4-7,11,13-14,16H,8H2,1-3H3,(H,20,22)(H,24,25)(H,26,27)
InChIKey
DWZNTCDWTSXAPS-UHFFFAOYSA-N
Compound name
6-[[3-carboxy-3-(4-methoxyphenyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.11478 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12206 198.2
[M+Na]+ 445.10400 198.9
[M-H]- 421.10750 200.3
[M+NH4]+ 440.14860 202.7
[M+K]+ 461.07794 200.7
[M+H-H2O]+ 405.11204 186.4
[M+HCOO]- 467.11298 205.1
[M+CH3COO]- 481.12863 226.6
[M+Na-2H]- 443.08945 192.6
[M]+ 422.11423 210.2
[M]- 422.11533 210.2
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.