Chembl3542269 (C27H27F3N2O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)O)O

InChI

InChI=1S/C27H27F3N2O3/c1-31-26(35)25(18-5-3-2-4-6-18)32-14-13-19-15-23(33)24(34)16-21(19)22(32)12-9-17-7-10-20(11-8-17)27(28,29)30/h2-8,10-11,15-16,22,25,33-34H,9,12-14H2,1H3,(H,31,35)/t22-,25+/m0/s1

InChIKey

CKPMZERRTCMUKQ-WIOPSUGQSA-N

Compound name

(2R)-2-[(1S)-6,7-dihydroxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	485.204676	217.1
[M+Na]+	507.186618	221.1
[M-H]-	483.190124	218.8
[M+NH4]+	502.231223	221.8
[M+K]+	523.160558	213.8
[M+H-H2O]+	467.194660	203.9
[M+HCOO]-	529.195601	225.4
[M+CH3COO]-	543.211251	238.5
[M+Na-2H]-	505.172066	215.1
[M]+	484.19685142	210.5
[M]-	484.19794858	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.204676

217.1

[M+Na]+

507.186618

221.1

[M-H]-

483.190124

218.8

[M+NH4]+

502.231223

221.8

[M+K]+

523.160558

213.8

[M+H-H2O]+

467.194660

203.9

[M+HCOO]-

529.195601

225.4

[M+CH3COO]-

543.211251

238.5

[M+Na-2H]-

505.172066

215.1

[M]+

484.19685142

210.5

[M]-

484.19794858

210.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl3542269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe