CID 15959302

Bdbm11259

Structural Information

Molecular Formula
C37H36N2O4
SMILES
CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)/C=C/C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C37H36N2O4/c1-2-43-36(41)25-23-33(26-29-12-6-3-7-13-29)38-37(42)34(27-30-14-8-4-9-15-30)39-35(40)24-20-28-18-21-32(22-19-28)31-16-10-5-11-17-31/h3-25,33-34H,2,26-27H2,1H3,(H,38,42)(H,39,40)/b24-20+,25-23+/t33-,34+/m1/s1
InChIKey
PQFVYUJGFLSMKA-PFKUUMJMSA-N
Compound name
ethyl (E,4S)-5-phenyl-4-[[(2S)-3-phenyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

572.2675 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.27478 244.8
[M+Na]+ 595.25672 241.8
[M-H]- 571.26022 253.9
[M+NH4]+ 590.30132 245.0
[M+K]+ 611.23066 235.5
[M+H-H2O]+ 555.26476 231.2
[M+HCOO]- 617.26570 261.8
[M+CH3COO]- 631.28135 258.2
[M+Na-2H]- 593.24217 240.5
[M]+ 572.26695 243.2
[M]- 572.26805 243.2
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.