CID 15959306

Ethyl (e,4s)-4-[[(2s)-2-[[(2s)-2-[[(e)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoyl]amino]-5-phenyl-pent-2-enoate

Structural Information

Molecular Formula
C37H41N3O7
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)/C=C/C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C37H41N3O7/c1-4-45-34(42)20-17-29(21-26-11-7-5-8-12-26)38-36(43)30(22-27-13-9-6-10-14-27)39-37(44)35(25(2)3)40-33(41)19-16-28-15-18-31-32(23-28)47-24-46-31/h5-20,23,25,29-30,35H,4,21-22,24H2,1-3H3,(H,38,43)(H,39,44)(H,40,41)/b19-16+,20-17+/t29-,30+,35+/m1/s1
InChIKey
UTMLXEYSOOSRRK-HCPDDVRISA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

639.29443 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.30171 261.6
[M+Na]+ 662.28365 255.7
[M-H]- 638.28715 270.0
[M+NH4]+ 657.32825 259.0
[M+K]+ 678.25759 256.0
[M+H-H2O]+ 622.29169 250.6
[M+HCOO]- 684.29263 273.6
[M+CH3COO]- 698.30828 274.2
[M+Na-2H]- 660.26910 254.1
[M]+ 639.29388 263.5
[M]- 639.29498 263.5
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.