CID 3045514

60947-84-4

Structural Information

Molecular Formula
C21H26N2O7S
SMILES
CCOC1=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/C21H26N2O7S/c1-4-30-13-7-5-11(6-8-13)9-12(19(26)27)10-14(24)22-15-17(25)23-16(20(28)29)21(2,3)31-18(15)23/h5-8,12,15-16,18H,4,9-10H2,1-3H3,(H,22,24)(H,26,27)(H,28,29)/t12?,15-,16+,18-/m1/s1
InChIKey
GPQLHNLLRYTZIW-NZHQHIMKSA-N
Compound name
(2S,5R,6R)-6-[[3-carboxy-4-(4-ethoxyphenyl)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

450.14606 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.153336 206.8
[M+Na]+ 473.135278 206.6
[M-H]- 449.138784 208.4
[M+NH4]+ 468.179883 210.2
[M+K]+ 489.109218 208.0
[M+H-H2O]+ 433.143320 194.6
[M+HCOO]- 495.144261 213.0
[M+CH3COO]- 509.159911 232.2
[M+Na-2H]- 471.120726 200.3
[M]+ 450.14551142 219.4
[M]- 450.14660858 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.