PubChemLite - 63729-84-0 (C17H21NO3)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4CCC([C@H]2[C@H]1CC5=C3C(=C(C=C5)O)O4)O

InChI

InChI=1S/C17H21NO3/c1-18-7-6-17-13-5-4-11(19)15(17)10(18)8-9-2-3-12(20)16(21-13)14(9)17/h2-3,10-11,13,15,19-20H,4-8H2,1H3/t10-,11?,13+,15-,17-/m1/s1

InChIKey

UZBOXKCKSVVZGQ-LJURKPAWSA-N

Compound name

(4R,4aR,7aS,12bS)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5,9-diol

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]+	288.15941	165.1
[M+Na]+	310.14135	171.5
[M-H]-	286.14485	167.0
[M+NH4]+	305.18595	184.8
[M+K]+	326.11529	167.2
[M+H-H2O]+	270.14939	157.7
[M+HCOO]-	332.15033	172.4
[M+CH3COO]-	346.16598	174.5
[M+Na-2H]-	308.12680	168.8
[M]+	287.15158	162.3
[M]-	287.15268	162.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

288.15941

165.1

[M+Na]+

310.14135

171.5

[M-H]-

286.14485

167.0

[M+NH4]+

305.18595

184.8

[M+K]+

326.11529

167.2

[M+H-H2O]+

270.14939

157.7

[M+HCOO]-

332.15033

172.4

[M+CH3COO]-

346.16598

174.5

[M+Na-2H]-

308.12680

168.8

[M]+

287.15158

162.3

[M]-

287.15268

162.3

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

63729-84-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe