CID 87992715

Cgs-30440

Structural Information

Molecular Formula
C23H32N2O6S
SMILES
CC(C)[C@@H](C(=O)NC1(CCCC1)C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)O)SC(=O)C
InChI
InChI=1S/C23H32N2O6S/c1-14(2)19(32-15(3)26)20(27)25-23(11-5-6-12-23)22(30)24-18(21(28)29)13-16-7-9-17(31-4)10-8-16/h7-10,14,18-19H,5-6,11-13H2,1-4H3,(H,24,30)(H,25,27)(H,28,29)/t18-,19-/m0/s1
InChIKey
POVJRTWSWOOUQR-OALUTQOASA-N
Compound name
(2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

464.19812 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.20540 207.2
[M+Na]+ 487.18734 208.5
[M+NH4]+ 482.23194 210.5
[M+K]+ 503.16128 206.3
[M-H]- 463.19084 205.8
[M+Na-2H]- 485.17279 208.3
[M]+ 464.19757 206.7
[M]- 464.19867 206.7
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

patents stripe