Trecadrina (C27H29NO)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)CC=C2C3=CC=CC=C3CCC4=CC=CC=C42

InChI

InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3/t20-,27-/m0/s1

InChIKey

BHVGOYREXHCFOE-DCFHFQCYSA-N

Compound name

(1R,2S)-2-[methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethyl]amino]-1-phenylpropan-1-ol

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]+	384.232176	195.2
[M+Na]+	406.214118	197.5
[M-H]-	382.217624	203.2
[M+NH4]+	401.258723	207.2
[M+K]+	422.188058	196.0
[M+H-H2O]+	366.222160	188.4
[M+HCOO]-	428.223101	211.2
[M+CH3COO]-	442.238751	203.0
[M+Na-2H]-	404.199566	196.7
[M]+	383.22435142	190.7
[M]-	383.22544858	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.232176

195.2

[M+Na]+

406.214118

197.5

[M-H]-

382.217624

203.2

[M+NH4]+

401.258723

207.2

[M+K]+

422.188058

196.0

[M+H-H2O]+

366.222160

188.4

[M+HCOO]-

428.223101

211.2

[M+CH3COO]-

442.238751

203.0

[M+Na-2H]-

404.199566

196.7

[M]+

383.22435142

190.7

[M]-

383.22544858

190.7

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

Trecadrina

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe