CID 461977

1-(4-trifluorophenyl)-5(s)-2,5-bis[[2-n-(methoxycarbonyl)-l-valinyl]amino]-4(s)-hydroxy-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C32H44F3N5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C32H44F3N5O7/c1-19(2)26(37-30(44)46-5)28(42)36-24(16-21-10-8-7-9-11-21)25(41)18-40(17-22-12-14-23(15-13-22)32(33,34)35)39-29(43)27(20(3)4)38-31(45)47-6/h7-15,19-20,24-27,41H,16-18H2,1-6H3,(H,36,42)(H,37,44)(H,38,45)(H,39,43)/t24-,25-,26-,27-/m0/s1
InChIKey
IEQBJBDFAGCOJA-FWEHEUNISA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[[4-(trifluoromethyl)phenyl]methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.3193 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.32658 229.9
[M+Na]+ 690.30852 249.1
[M-H]- 666.31202 247.6
[M+NH4]+ 685.35312 246.1
[M+K]+ 706.28246 242.5
[M+H-H2O]+ 650.31656 243.0
[M+HCOO]- 712.31750 220.4
[M+CH3COO]- 726.33315 285.7
[M+Na-2H]- 688.29397 245.7
[M]+ 667.31875 219.2
[M]- 667.31985 219.2
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

No patent data available for this compound.