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]+ 575.286376 244.5
[M+Na]+ 597.268318 240.4
[M-H]- 573.271824 251.7
[M+NH4]+ 592.312923 244.2
[M+K]+ 613.242258 240.2
[M+H-H2O]+ 557.276360 232.9
[M+HCOO]- 619.277301 259.7
[M+CH3COO]- 633.292951 262.7
[M+Na-2H]- 595.253766 236.9
[M]+ 574.27855142 246.9
[M]- 574.27964858 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.