CID 15959305

Ethyl (e,4s)-4-[[(2s)-2-[[(e)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenyl-propanoyl]amino]-5-phenyl-pent-2-enoate

Structural Information

Molecular Formula
C33H36N2O6
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)OC)OC
InChI
InChI=1S/C33H36N2O6/c1-4-41-32(37)20-17-27(21-24-11-7-5-8-12-24)34-33(38)28(22-25-13-9-6-10-14-25)35-31(36)19-16-26-15-18-29(39-2)30(23-26)40-3/h5-20,23,27-28H,4,21-22H2,1-3H3,(H,34,38)(H,35,36)/b19-16+,20-17+/t27-,28+/m1/s1
InChIKey
FJYIMEXQEMXKOL-KTHGKRMZSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.2573 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26458 239.6
[M+Na]+ 579.24652 237.9
[M-H]- 555.25002 246.6
[M+NH4]+ 574.29112 241.4
[M+K]+ 595.22046 234.2
[M+H-H2O]+ 539.25456 227.1
[M+HCOO]- 601.25550 257.5
[M+CH3COO]- 615.27115 256.3
[M+Na-2H]- 577.23197 234.4
[M]+ 556.25675 242.9
[M]- 556.25785 242.9
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.