CID 15954404

Schembl7706597

Structural Information

Molecular Formula
C28H31N5O5
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=CN=CC=C3
InChI
InChI=1S/C28H31N5O5/c1-2-38-26(35)15-11-21(10-14-25(29)34)31-28(37)24(17-19-7-4-3-5-8-19)33-27(36)23-13-12-22(32-23)20-9-6-16-30-18-20/h3-9,11-13,15-16,18,21,24,32H,2,10,14,17H2,1H3,(H2,29,34)(H,31,37)(H,33,36)/b15-11+/t21-,24-/m0/s1
InChIKey
TYTGXBSJAVYBTJ-NBVTWZBWSA-N
Compound name
ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-3-phenyl-2-[(5-pyridin-3-yl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

517.23254 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.23982 223.2
[M+Na]+ 540.22176 220.9
[M-H]- 516.22526 227.4
[M+NH4]+ 535.26636 224.5
[M+K]+ 556.19570 217.3
[M+H-H2O]+ 500.22980 211.4
[M+HCOO]- 562.23074 239.2
[M+CH3COO]- 576.24639 247.9
[M+Na-2H]- 538.20721 218.3
[M]+ 517.23199 221.3
[M]- 517.23309 221.3
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