CID 501735

1-[(2s,3s)-3-({n2-[(benzyloxy)carbonyl]-l-asparaginyl}amino)-2-hydroxy-4-phenylbutanoyl]-l-prolyl-n1-(cyclohexylmethyl)-l-valinamide

Structural Information

Molecular Formula
C39H54N6O8
SMILES
CC(C)[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C39H54N6O8/c1-25(2)33(37(50)41-23-27-15-8-4-9-16-27)44-36(49)31-19-12-20-45(31)38(51)34(47)29(21-26-13-6-3-7-14-26)42-35(48)30(22-32(40)46)43-39(52)53-24-28-17-10-5-11-18-28/h3,5-7,10-11,13-14,17-18,25,27,29-31,33-34,47H,4,8-9,12,15-16,19-24H2,1-2H3,(H2,40,46)(H,41,50)(H,42,48)(H,43,52)(H,44,49)/t29-,30-,31-,33-,34-/m0/s1
InChIKey
GVEKNKZVPQOSEG-SFRFHSQUSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-[[(2S)-1-(cyclohexylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.4003 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.40758 264.6
[M+Na]+ 757.38952 265.7
[M-H]- 733.39302 267.2
[M+NH4]+ 752.43412 267.3
[M+K]+ 773.36346 262.7
[M+H-H2O]+ 717.39756 240.4
[M+HCOO]- 779.39850 268.0
[M+CH3COO]- 793.41415 294.3
[M+Na-2H]- 755.37497 293.0
[M]+ 734.39975 301.1
[M]- 734.40085 301.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.