CID 15959303

Jm5b01461, compound 7

Structural Information

Molecular Formula
C31H31N3O6
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+](=O)[O-]
InChI
InChI=1S/C31H31N3O6/c1-2-40-30(36)20-16-26(21-24-9-5-3-6-10-24)32-31(37)28(22-25-11-7-4-8-12-25)33-29(35)19-15-23-13-17-27(18-14-23)34(38)39/h3-20,26,28H,2,21-22H2,1H3,(H,32,37)(H,33,35)/b19-15+,20-16+/t26-,28+/m1/s1
InChIKey
XAYRYKDJTCRRDA-FGOHTXDJSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

541.2213 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.22858 233.2
[M+Na]+ 564.21052 229.4
[M-H]- 540.21402 239.8
[M+NH4]+ 559.25512 234.2
[M+K]+ 580.18446 221.2
[M+H-H2O]+ 524.21856 225.2
[M+HCOO]- 586.21950 252.1
[M+CH3COO]- 600.23515 245.0
[M+Na-2H]- 562.19597 231.4
[M]+ 541.22075 231.0
[M]- 541.22185 231.0
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.