CID 11555658

Chembl5274035

Structural Information

Molecular Formula
C33H37N3O4
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)N(C)C
InChI
InChI=1S/C33H37N3O4/c1-4-40-32(38)22-18-28(23-26-11-7-5-8-12-26)34-33(39)30(24-27-13-9-6-10-14-27)35-31(37)21-17-25-15-19-29(20-16-25)36(2)3/h5-22,28,30H,4,23-24H2,1-3H3,(H,34,39)(H,35,37)/b21-17+,22-18+/t28-,30+/m1/s1
InChIKey
JWPLKCWYGMPRGX-ZIIPDIQWSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

539.2784 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.28568 237.8
[M+Na]+ 562.26762 235.0
[M-H]- 538.27112 245.9
[M+NH4]+ 557.31222 240.6
[M+K]+ 578.24156 231.2
[M+H-H2O]+ 522.27566 225.3
[M+HCOO]- 584.27660 256.9
[M+CH3COO]- 598.29225 258.9
[M+Na-2H]- 560.25307 233.0
[M]+ 539.27785 238.6
[M]- 539.27895 238.6
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.