CID 3045510

60947-80-0

Structural Information

Molecular Formula
C21H26N2O7S
SMILES
CC(C)OC1=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/c1-10(2)30-12-7-5-11(6-8-12)13(19(26)27)9-14(24)22-15-17(25)23-16(20(28)29)21(3,4)31-18(15)23/h5-8,10,13,15-16,18H,9H2,1-4H3,(H,22,24)(H,26,27)(H,28,29)/t13?,15-,16+,18-/m1/s1
InChIKey
ILKZKBAIDNUWCM-NPVYPNSJSA-N
Compound name
(2S,5R,6R)-6-[[3-carboxy-3-(4-propan-2-yloxyphenyl)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

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.153336 207.9
[M+Na]+ 473.135278 207.3
[M-H]- 449.138784 209.5
[M+NH4]+ 468.179883 211.1
[M+K]+ 489.109218 209.4
[M+H-H2O]+ 433.143320 195.9
[M+HCOO]- 495.144261 213.0
[M+CH3COO]- 509.159911 233.2
[M+Na-2H]- 471.120726 200.3
[M]+ 450.14551142 219.9
[M]- 450.14660858 219.9
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.