CID 3045518

60947-88-8

Structural Information

Molecular Formula
C23H30N2O7S
SMILES
CC(C)COC1=CC=C(C=C1)CC(CC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)C(=O)O
InChI
InChI=1S/C23H30N2O7S/c1-12(2)11-32-15-7-5-13(6-8-15)9-14(21(28)29)10-16(26)24-17-19(27)25-18(22(30)31)23(3,4)33-20(17)25/h5-8,12,14,17-18,20H,9-11H2,1-4H3,(H,24,26)(H,28,29)(H,30,31)/t14?,17-,18+,20-/m1/s1
InChIKey
LQDPQSUDTOLBPR-UKEUYLTOSA-N
Compound name
(2S,5R,6R)-6-[[3-carboxy-4-[4-(2-methylpropoxy)phenyl]butanoyl]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

478.17737 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.18465 216.4
[M+Na]+ 501.16659 214.9
[M-H]- 477.17009 217.7
[M+NH4]+ 496.21119 218.5
[M+K]+ 517.14053 216.8
[M+H-H2O]+ 461.17463 204.2
[M+HCOO]- 523.17557 220.9
[M+CH3COO]- 537.19122 238.7
[M+Na-2H]- 499.15204 208.0
[M]+ 478.17682 229.1
[M]- 478.17792 229.1
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.