CID 56842539

35242-80-9

Structural Information

Molecular Formula
C28H28N4O5
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=C(C=C2)N=NC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C28H28N4O5/c33-26(29-24(27(34)35)18-20-8-3-1-4-9-20)25-12-7-17-32(25)28(36)37-19-21-13-15-23(16-14-21)31-30-22-10-5-2-6-11-22/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,29,33)(H,34,35)/t24-,25-/m0/s1
InChIKey
LDODGHZAJZROFE-DQEYMECFSA-N
Compound name
(2S)-3-phenyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.20596 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.213236 216.7
[M+Na]+ 523.195178 215.7
[M-H]- 499.198684 227.9
[M+NH4]+ 518.239783 221.3
[M+K]+ 539.169118 213.1
[M+H-H2O]+ 483.203220 204.2
[M+HCOO]- 545.204161 237.5
[M+CH3COO]- 559.219811 247.0
[M+Na-2H]- 521.180626 215.1
[M]+ 500.20541142 215.6
[M]- 500.20650858 215.6
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

No patent data available for this compound.