CID 504801

N-[n-.alpha-(4-hydroxy-3-nitrobenzoyl)-n-tau-methyltrityl-l-histidinyl]dopamine

Structural Information

Molecular Formula
C40H38N4O8
SMILES
C1=CC=C(C=C1)C(CNC(=O)CC[C@@H](C(=O)NCCC2=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/C40H38N4O8/c45-34-20-17-28(25-33(34)44(51)52)38(49)43-32(39(50)41-23-22-27-16-19-35(46)36(47)24-27)18-21-37(48)42-26-40(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-17,19-20,24-25,32,45-47H,18,21-23,26H2,(H,41,50)(H,42,48)(H,43,49)/t32-/m0/s1
InChIKey
NHEOTASSADOJOF-YTTGMZPUSA-N
Compound name
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-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

702.269 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.27628 253.7
[M+Na]+ 725.25822 246.0
[M-H]- 701.26172 262.1
[M+NH4]+ 720.30282 244.8
[M+K]+ 741.23216 239.9
[M+H-H2O]+ 685.26626 243.6
[M+HCOO]- 747.26720 266.8
[M+CH3COO]- 761.28285 272.3
[M+Na-2H]- 723.24367 255.9
[M]+ 702.26845 248.5
[M]- 702.26955 248.5
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.