CID 461970

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

Structural Information

Molecular Formula
C31H44FN5O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C31H44FN5O7/c1-19(2)26(34-30(41)43-5)28(39)33-24(16-21-10-8-7-9-11-21)25(38)18-37(17-22-12-14-23(32)15-13-22)36-29(40)27(20(3)4)35-31(42)44-6/h7-15,19-20,24-27,38H,16-18H2,1-6H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t24-,25-,26-,27-/m0/s1
InChIKey
KCTJDUZFKDMLEI-FWEHEUNISA-N
Compound name
methyl N-[(2S)-1-[2-[(4-fluorophenyl)methyl]-2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.32245 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.32973 250.5
[M+Na]+ 640.31167 243.6
[M-H]- 616.31517 253.0
[M+NH4]+ 635.35627 246.3
[M+K]+ 656.28561 247.6
[M+H-H2O]+ 600.31971 238.7
[M+HCOO]- 662.32065 221.8
[M+CH3COO]- 676.33630 278.8
[M+Na-2H]- 638.29712 240.0
[M]+ 617.32190 251.1
[M]- 617.32300 251.1
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

No patent data available for this compound.