CID 6478240

Chembl94686

Structural Information

Molecular Formula
C31H41N5O7
SMILES
CCOC(=O)/C=C/[C@H](CNC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H41N5O7/c1-4-42-27(37)16-15-24(19-33-30(32)40)34-28(38)26(18-22-11-7-5-8-12-22)35-29(39)25(17-21(2)3)36-31(41)43-20-23-13-9-6-10-14-23/h5-16,21,24-26H,4,17-20H2,1-3H3,(H,34,38)(H,35,39)(H,36,41)(H3,32,33,40)/b16-15+/t24-,25+,26+/m1/s1
InChIKey
VHMNXHVDKWVYGJ-SKAGEUDOSA-N
Compound name
ethyl (E,4R)-5-(carbamoylamino)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.3006 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.30788 245.7
[M+Na]+ 618.28982 238.8
[M-H]- 594.29332 248.6
[M+NH4]+ 613.33442 235.3
[M+K]+ 634.26376 240.1
[M+H-H2O]+ 578.29786 234.0
[M+HCOO]- 640.29880 219.8
[M+CH3COO]- 654.31445 271.2
[M+Na-2H]- 616.27527 237.6
[M]+ 595.30005 245.5
[M]- 595.30115 245.5
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.