CID 492535

Ac-asp-val-val-pro-azanval-4-nitro-phenyl ester

Structural Information

Molecular Formula
C31H45N7O11
SMILES
CCCN(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C31H45N7O11/c1-7-14-37(31(46)49-21-12-10-20(11-13-21)38(47)48)35-28(43)23-9-8-15-36(23)30(45)26(18(4)5)34-29(44)25(17(2)3)33-27(42)22(16-24(40)41)32-19(6)39/h10-13,17-18,22-23,25-26H,7-9,14-16H2,1-6H3,(H,32,39)(H,33,42)(H,34,44)(H,35,43)(H,40,41)/t22-,23-,25-,26-/m0/s1
InChIKey
VNEWHRUAJXGKHM-LCGRTSHQSA-N
Compound name
(3S)-3-acetamido-4-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(4-nitrophenoxy)carbonyl-propylamino]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.3177 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.32498 247.3
[M+Na]+ 714.30692 246.2
[M-H]- 690.31042 253.3
[M+NH4]+ 709.35152 251.2
[M+K]+ 730.28086 243.1
[M+H-H2O]+ 674.31496 227.9
[M+HCOO]- 736.31590 252.2
[M+CH3COO]- 750.33155 280.2
[M+Na-2H]- 712.29237 286.2
[M]+ 691.31715 294.8
[M]- 691.31825 294.8
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.