CID 3045517

60947-87-7

Structural Information

Molecular Formula
C23H30N2O7S
SMILES
CCCCOC1=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/c1-4-5-10-32-15-8-6-13(7-9-15)11-14(21(28)29)12-16(26)24-17-19(27)25-18(22(30)31)23(2,3)33-20(17)25/h6-9,14,17-18,20H,4-5,10-12H2,1-3H3,(H,24,26)(H,28,29)(H,30,31)/t14?,17-,18+,20-/m1/s1
InChIKey
YEJVRMCNLODEJA-UKEUYLTOSA-N
Compound name
(2S,5R,6R)-6-[[4-(4-butoxyphenyl)-3-carboxybutanoyl]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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.18465 215.3
[M+Na]+ 501.16659 214.2
[M-H]- 477.17009 216.5
[M+NH4]+ 496.21119 217.5
[M+K]+ 517.14053 215.3
[M+H-H2O]+ 461.17463 202.8
[M+HCOO]- 523.17557 220.9
[M+CH3COO]- 537.19122 237.7
[M+Na-2H]- 499.15204 207.9
[M]+ 478.17682 228.5
[M]- 478.17792 228.5
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.