CID 504790

N-[n-.alpha.-(3,4-dihydroxybenzoyl)-n-tau-trityl-l-histidinyl]-3,4-dihydroxybenzylamine

Structural Information

Molecular Formula
C39H34N4O6
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=NC=C4C[C@@H](C(=O)NCC5=CC(=C(C=C5)O)O)NC(=O)C6=CC(=C(C=C6)O)O
InChI
InChI=1S/C39H34N4O6/c44-33-18-16-26(20-35(33)46)23-41-38(49)32(42-37(48)27-17-19-34(45)36(47)21-27)22-31-24-40-25-43(31)39(28-10-4-1-5-11-28,29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-21,24-25,32,44-47H,22-23H2,(H,41,49)(H,42,48)/t32-/m0/s1
InChIKey
WFDWXVODXWCGLG-YTTGMZPUSA-N
Compound name
N-[(2S)-1-[(3,4-dihydroxyphenyl)methylamino]-1-oxo-3-(3-tritylimidazol-4-yl)propan-2-yl]-3,4-dihydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.24786 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.25514 243.2
[M+Na]+ 677.23708 241.2
[M-H]- 653.24058 253.6
[M+NH4]+ 672.28168 236.6
[M+K]+ 693.21102 236.3
[M+H-H2O]+ 637.24512 229.8
[M+HCOO]- 699.24606 253.9
[M+CH3COO]- 713.26171 244.8
[M+Na-2H]- 675.22253 242.3
[M]+ 654.24731 239.5
[M]- 654.24841 239.5
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.