CID 504799

N-[n-.alpha.-(4-hydroxy-3-nitrobenzoyl)-o-benzyl-l-ser]dopamine

Structural Information

Molecular Formula
C25H25N3O8
SMILES
C1=CC=C(C=C1)COC[C@@H](C(=O)NCCC2=CC(=C(C=C2)O)O)NC(=O)C3=CC(=C(C=C3)O)[N+](=O)[O-]
InChI
InChI=1S/C25H25N3O8/c29-21-9-7-18(13-20(21)28(34)35)24(32)27-19(15-36-14-17-4-2-1-3-5-17)25(33)26-11-10-16-6-8-22(30)23(31)12-16/h1-9,12-13,19,29-31H,10-11,14-15H2,(H,26,33)(H,27,32)/t19-/m0/s1
InChIKey
OOCBXXWXPWRBBE-IBGZPJMESA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4-hydroxy-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

495.16415 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.17143 211.2
[M+Na]+ 518.15337 210.3
[M-H]- 494.15687 216.0
[M+NH4]+ 513.19797 213.0
[M+K]+ 534.12731 203.5
[M+H-H2O]+ 478.16141 204.5
[M+HCOO]- 540.16235 229.5
[M+CH3COO]- 554.17800 232.5
[M+Na-2H]- 516.13882 212.5
[M]+ 495.16360 209.3
[M]- 495.16470 209.3
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