CID 504857

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

Structural Information

Molecular Formula
C27H32FN3O5
SMILES
CC(C)(C)OC[C@@H](C(=O)NCCC1=CC(=C(C=C1)O)O)NC(=O)C2=CC=CN2CC3=CC=C(C=C3)F
InChI
InChI=1S/C27H32FN3O5/c1-27(2,3)36-17-21(25(34)29-13-12-18-8-11-23(32)24(33)15-18)30-26(35)22-5-4-14-31(22)16-19-6-9-20(28)10-7-19/h4-11,14-15,21,32-33H,12-13,16-17H2,1-3H3,(H,29,34)(H,30,35)/t21-/m0/s1
InChIKey
IFJVRFGYMGYTET-NRFANRHFSA-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]pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.2326 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.23988 219.9
[M+Na]+ 520.22182 221.8
[M-H]- 496.22532 224.3
[M+NH4]+ 515.26642 224.8
[M+K]+ 536.19576 217.9
[M+H-H2O]+ 480.22986 209.3
[M+HCOO]- 542.23080 235.3
[M+CH3COO]- 556.24645 242.2
[M+Na-2H]- 518.20727 216.5
[M]+ 497.23205 220.7
[M]- 497.23315 220.7
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.