CID 70945511

Vby-825

Structural Information

Molecular Formula
C23H29F4N3O5S
SMILES
CC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@H](CS(=O)(=O)CC2CC2)N[C@@H](C3=CC=C(C=C3)F)C(F)(F)F
InChI
InChI=1S/C23H29F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-18,20,29H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,20-/m0/s1
InChIKey
PPUXXDKQNAHHON-BJLQDIEVSA-N
Compound name
(3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoyl]amino]-2-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

417
Patents

535.1764 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.18368 181.5
[M+Na]+ 558.16562 181.7
[M+NH4]+ 553.21022 181.9
[M+K]+ 574.13956 184.7
[M-H]- 534.16912 186.6
[M+Na-2H]- 556.15107 185.5
[M]+ 535.17585 183.9
[M]- 535.17695 183.9
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