CID 24759922

Aganepag

Structural Information

Molecular Formula
C24H31NO4S
SMILES
CCCCC[C@@H](C1=CC=C(C=C1)N2[C@H](CCC2=O)CCCC3=CC=C(S3)C(=O)O)O
InChI
InChI=1S/C24H31NO4S/c1-2-3-4-8-21(26)17-9-11-19(12-10-17)25-18(13-16-23(25)27)6-5-7-20-14-15-22(30-20)24(28)29/h9-12,14-15,18,21,26H,2-8,13,16H2,1H3,(H,28,29)/t18-,21-/m0/s1
InChIKey
WXWCSPFQIXPFLD-RXVVDRJESA-N
Compound name
5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

429.1974 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.20468 206.8
[M+Na]+ 452.18662 210.4
[M-H]- 428.19012 212.3
[M+NH4]+ 447.23122 217.9
[M+K]+ 468.16056 204.8
[M+H-H2O]+ 412.19466 199.5
[M+HCOO]- 474.19560 217.9
[M+CH3COO]- 488.21125 222.4
[M+Na-2H]- 450.17207 197.4
[M]+ 429.19685 209.7
[M]- 429.19795 209.7
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.