CID 504860

N-[n-.alpha.-(n'-(4-fluorobenzyl)indole-2-carbonyl)l-ser]dopamine

Structural Information

Molecular Formula
C27H26FN3O5
SMILES
C1=CC=C2C(=C1)C=C(N2CC3=CC=C(C=C3)F)C(=O)N[C@@H](CO)C(=O)NCCC4=CC(=C(C=C4)O)O
InChI
InChI=1S/C27H26FN3O5/c28-20-8-5-18(6-9-20)15-31-22-4-2-1-3-19(22)14-23(31)27(36)30-21(16-32)26(35)29-12-11-17-7-10-24(33)25(34)13-17/h1-10,13-14,21,32-34H,11-12,15-16H2,(H,29,35)(H,30,36)/t21-/m0/s1
InChIKey
CPGXGXAUPQJSDI-NRFANRHFSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-hydroxy-1-oxopropan-2-yl]-1-[(4-fluorophenyl)methyl]indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.18564 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.19292 214.7
[M+Na]+ 514.17486 218.6
[M-H]- 490.17836 219.3
[M+NH4]+ 509.21946 219.9
[M+K]+ 530.14880 213.0
[M+H-H2O]+ 474.18290 203.9
[M+HCOO]- 536.18384 231.0
[M+CH3COO]- 550.19949 239.5
[M+Na-2H]- 512.16031 213.0
[M]+ 491.18509 215.0
[M]- 491.18619 215.0
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.