CID 504859

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

Structural Information

Molecular Formula
C31H34FN3O5
SMILES
CC(C)(C)OC[C@@H](C(=O)NCCC1=CC(=C(C=C1)O)O)NC(=O)C2=CC3=CC=CC=C3N2CC4=CC=C(C=C4)F
InChI
InChI=1S/C31H34FN3O5/c1-31(2,3)40-19-24(29(38)33-15-14-20-10-13-27(36)28(37)16-20)34-30(39)26-17-22-6-4-5-7-25(22)35(26)18-21-8-11-23(32)12-9-21/h4-13,16-17,24,36-37H,14-15,18-19H2,1-3H3,(H,33,38)(H,34,39)/t24-/m0/s1
InChIKey
MLXPGQTYSRWCHL-DEOSSOPVSA-N
Compound name
N-[(2S)-1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]-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

547.2482 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.25548 233.3
[M+Na]+ 570.23742 236.1
[M-H]- 546.24092 238.8
[M+NH4]+ 565.28202 237.0
[M+K]+ 586.21136 231.3
[M+H-H2O]+ 530.24546 222.2
[M+HCOO]- 592.24640 248.0
[M+CH3COO]- 606.26205 252.6
[M+Na-2H]- 568.22287 231.2
[M]+ 547.24765 235.9
[M]- 547.24875 235.9
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.