CID 141723212

2212021-83-3

Structural Information

Molecular Formula
C22H25N3O5
SMILES
C[C@H]1C[C@]1(C2=NOC(=O)N2)N3C4=C(C=C(C=C4)[C@H]5CCOC(C5)(C)C)C=C3C(=O)O
InChI
InChI=1S/C22H25N3O5/c1-12-10-22(12,19-23-20(28)30-24-19)25-16-5-4-13(8-15(16)9-17(25)18(26)27)14-6-7-29-21(2,3)11-14/h4-5,8-9,12,14H,6-7,10-11H2,1-3H3,(H,26,27)(H,23,24,28)/t12-,14-,22-/m0/s1
InChIKey
VWANSYGDVGYGTG-RGDDPNHNSA-N
Compound name
5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

411.1794 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.18668 197.0
[M+Na]+ 434.16862 211.5
[M+NH4]+ 429.21322 205.5
[M+K]+ 450.14256 208.3
[M-H]- 410.17212 210.0
[M+Na-2H]- 432.15407 205.7
[M]+ 411.17885 204.2
[M]- 411.17995 204.2
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

patents stripe