CID 3012117

Ggti-286

Structural Information

Molecular Formula
C23H31N3O3S
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2
InChI
InChI=1S/C23H31N3O3S/c1-15(2)11-21(23(28)29-3)26-22(27)19-10-9-18(25-13-17(24)14-30)12-20(19)16-7-5-4-6-8-16/h4-10,12,15,17,21,25,30H,11,13-14,24H2,1-3H3,(H,26,27)/t17-,21+/m1/s1
InChIKey
IENQPUVVSDIXCT-UTKZUKDTSA-N
Compound name
methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

106
Patents

429.20862 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.21590 204.2
[M+Na]+ 452.19784 210.9
[M+NH4]+ 447.24244 208.9
[M+K]+ 468.17178 204.7
[M-H]- 428.20134 207.5
[M+Na-2H]- 450.18329 208.3
[M]+ 429.20807 206.1
[M]- 429.20917 206.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe