CID 3005532

Fti-277

Structural Information

Molecular Formula
C22H29N3O3S2
SMILES
COC(=O)[C@H](CCSC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2
InChI
InChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)18-9-8-17(24-13-16(23)14-29)12-19(18)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26)/t16-,20+/m1/s1
InChIKey
GKFPROVOIQKYTO-UZLBHIALSA-N
Compound name
methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

127
References

285
Patents

447.16504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.17232 201.5
[M+Na]+ 470.15426 207.9
[M+NH4]+ 465.19886 206.6
[M+K]+ 486.12820 199.6
[M-H]- 446.15776 205.0
[M+Na-2H]- 468.13971 206.0
[M]+ 447.16449 203.9
[M]- 447.16559 203.9
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