CID 504791

(2s)-n-[(3,4-dihydroxyphenyl)methyl]-2-[(4-hydroxy-3-nitro-benzoyl)amino]-n'-(2,2,2-triphenylethyl)pentanediamide

Structural Information

Molecular Formula
C39H36N4O8
SMILES
C1=CC=C(C=C1)C(CNC(=O)CC[C@@H](C(=O)NCC2=CC(=C(C=C2)O)O)NC(=O)C3=CC(=C(C=C3)O)[N+](=O)[O-])(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C39H36N4O8/c44-33-20-17-27(23-32(33)43(50)51)37(48)42-31(38(49)40-24-26-16-19-34(45)35(46)22-26)18-21-36(47)41-25-39(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-17,19-20,22-23,31,44-46H,18,21,24-25H2,(H,40,49)(H,41,47)(H,42,48)/t31-/m0/s1
InChIKey
GXITXERUZNIEFZ-HKBQPEDESA-N
Compound name
(2S)-N-[(3,4-dihydroxyphenyl)methyl]-2-[(4-hydroxy-3-nitrobenzoyl)amino]-N'-(2,2,2-triphenylethyl)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.2533 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.26058 249.9
[M+Na]+ 711.24252 242.6
[M-H]- 687.24602 258.5
[M+NH4]+ 706.28712 241.6
[M+K]+ 727.21646 236.6
[M+H-H2O]+ 671.25056 239.9
[M+HCOO]- 733.25150 263.3
[M+CH3COO]- 747.26715 269.7
[M+Na-2H]- 709.22797 252.5
[M]+ 688.25275 244.4
[M]- 688.25385 244.4
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.