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 206.8
[M+Na]+ 473.13528 206.6
[M-H]- 449.13878 208.4
[M+NH4]+ 468.17988 210.2
[M+K]+ 489.10922 208.0
[M+H-H2O]+ 433.14332 194.6
[M+HCOO]- 495.14426 213.0
[M+CH3COO]- 509.15991 232.2
[M+Na-2H]- 471.12073 200.3
[M]+ 450.14551 219.4
[M]- 450.14661 219.4
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.