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]+ 430.204676 206.8
[M+Na]+ 452.186618 210.4
[M-H]- 428.190124 212.3
[M+NH4]+ 447.231223 217.9
[M+K]+ 468.160558 204.8
[M+H-H2O]+ 412.194660 199.5
[M+HCOO]- 474.195601 217.9
[M+CH3COO]- 488.211251 222.4
[M+Na-2H]- 450.172066 197.4
[M]+ 429.19685142 209.7
[M]- 429.19794858 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.