CID 3045509

60947-79-7

Structural Information

Molecular Formula
C21H26N2O7S
SMILES
CCCOC1=CC=C(C=C1)C(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/C21H26N2O7S/c1-4-9-30-12-7-5-11(6-8-12)13(19(26)27)10-14(24)22-15-17(25)23-16(20(28)29)21(2,3)31-18(15)23/h5-8,13,15-16,18H,4,9-10H2,1-3H3,(H,22,24)(H,26,27)(H,28,29)/t13?,15-,16+,18-/m1/s1
InChIKey
LLULQPBJKWODPC-NPVYPNSJSA-N
Compound name
(2S,5R,6R)-6-[[3-carboxy-3-(4-propoxyphenyl)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

450.14606 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15334 208.8
[M+Na]+ 473.13528 208.7
[M+NH4]+ 468.17988 208.3
[M+K]+ 489.10922 207.2
[M-H]- 449.13878 203.7
[M+Na-2H]- 471.12073 205.3
[M]+ 450.14551 206.0
[M]- 450.14661 206.0
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.