CID 11377266

345915-10-8

Structural Information

Molecular Formula
C34H41FN4O4S2
SMILES
CC(C)OC(=O)[C@H](CCSC)NC(=O)C1=C(C=CC(=C1)NC[C@@H]2C[C@@H](CN2)SC(=O)C3=CN=CC=C3)CCC4=CC=C(C=C4)F
InChI
InChI=1S/C34H41FN4O4S2/c1-22(2)43-33(41)31(14-16-44-3)39-32(40)30-18-27(13-10-24(30)9-6-23-7-11-26(35)12-8-23)37-20-28-17-29(21-38-28)45-34(42)25-5-4-15-36-19-25/h4-5,7-8,10-13,15,18-19,22,28-29,31,37-38H,6,9,14,16-17,20-21H2,1-3H3,(H,39,40)/t28-,29-,31-/m0/s1
InChIKey
HKGUHEGKBLYKHY-QMOZSOIISA-N
Compound name
propan-2-yl (2S)-2-[[2-[2-(4-fluorophenyl)ethyl]-5-[[(2S,4S)-4-(pyridine-3-carbonylsulfanyl)pyrrolidin-2-yl]methylamino]benzoyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

108
Patents

652.2553 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.26258 245.0
[M+Na]+ 675.24452 250.5
[M+NH4]+ 670.28912 247.1
[M+K]+ 691.21846 243.9
[M-H]- 651.24802 248.1
[M+Na-2H]- 673.22997 249.6
[M]+ 652.25475 246.9
[M]- 652.25585 246.9
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