CID 15954402

Schembl7711011

Structural Information

Molecular Formula
C32H38N4O5
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(N2)C3=CC(=CC=C3)C(C)C
InChI
InChI=1S/C32H38N4O5/c1-4-41-30(38)18-14-25(13-17-29(33)37)34-32(40)28(19-22-9-6-5-7-10-22)36-31(39)27-16-15-26(35-27)24-12-8-11-23(20-24)21(2)3/h5-12,14-16,18,20-21,25,28,35H,4,13,17,19H2,1-3H3,(H2,33,37)(H,34,40)(H,36,39)/b18-14+/t25-,28-/m0/s1
InChIKey
UQIGPPFRDZOZEE-VNKNIMTOSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[[5-(3-propan-2-ylphenyl)-1H-pyrrole-2-carbonyl]amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

558.28424 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.29152 238.9
[M+Na]+ 581.27346 235.5
[M-H]- 557.27696 243.9
[M+NH4]+ 576.31806 240.1
[M+K]+ 597.24740 232.2
[M+H-H2O]+ 541.28150 227.8
[M+HCOO]- 603.28244 253.8
[M+CH3COO]- 617.29809 258.9
[M+Na-2H]- 579.25891 229.8
[M]+ 558.28369 237.7
[M]- 558.28479 237.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe