CID 46928007

Aganepag isopropyl

Structural Information

Molecular Formula
C27H37NO4S
SMILES
CCCCC[C@@H](C1=CC=C(C=C1)N2[C@H](CCC2=O)CCCC3=CC=C(S3)C(=O)OC(C)C)O
InChI
InChI=1S/C27H37NO4S/c1-4-5-6-10-24(29)20-11-13-22(14-12-20)28-21(15-18-26(28)30)8-7-9-23-16-17-25(33-23)27(31)32-19(2)3/h11-14,16-17,19,21,24,29H,4-10,15,18H2,1-3H3/t21-,24-/m0/s1
InChIKey
GKRBCKDGBDUAIQ-URXFXBBRSA-N
Compound name
propan-2-yl 5-[3-[(2S)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

107
Patents

471.24432 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.25160 218.1
[M+Na]+ 494.23354 225.4
[M+NH4]+ 489.27814 222.8
[M+K]+ 510.20748 221.2
[M-H]- 470.23704 220.2
[M+Na-2H]- 492.21899 219.8
[M]+ 471.24377 219.8
[M]- 471.24487 219.8
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