CID 15959300

Bdbm11257

Structural Information

Molecular Formula
C32H38N4O6
SMILES
CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C32H38N4O6/c1-5-41-28(37)17-16-25(19-23-12-8-6-9-13-23)33-30(38)26(20-24-14-10-7-11-15-24)34-32(40)29(21(2)3)35-31(39)27-18-22(4)42-36-27/h6-18,21,25-26,29H,5,19-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,39)/b17-16+/t25-,26+,29+/m1/s1
InChIKey
DECFOJTYZGEZPC-RWBCRXJQSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.2791 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.28638 244.5
[M+Na]+ 597.26832 240.4
[M-H]- 573.27182 251.7
[M+NH4]+ 592.31292 244.2
[M+K]+ 613.24226 240.2
[M+H-H2O]+ 557.27636 232.9
[M+HCOO]- 619.27730 259.7
[M+CH3COO]- 633.29295 262.7
[M+Na-2H]- 595.25377 236.9
[M]+ 574.27855 246.9
[M]- 574.27965 246.9
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.