604767-82-0 (C20H23NO5)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2C(C6=C4C(=C(C=C6)O)O5)O)O

InChI

InChI=1S/C20H23NO5/c22-12-4-3-11-14-16(12)26-18-13(23)5-6-20(25)17(15(11)24)21(9-10-1-2-10)8-7-19(14,18)20/h3-4,10,15,17-18,22,24-25H,1-2,5-9H2/t15?,17-,18+,19+,20-/m1/s1

InChIKey

SPLLFLBLAXVPPQ-KNQKJSHASA-N

Compound name

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,13-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

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]+	358.164896	180.1
[M+Na]+	380.146838	188.3
[M-H]-	356.150344	184.0
[M+NH4]+	375.191443	193.0
[M+K]+	396.120778	183.6
[M+H-H2O]+	340.154880	173.4
[M+HCOO]-	402.155821	184.1
[M+CH3COO]-	416.171471	188.1
[M+Na-2H]-	378.132286	183.1
[M]+	357.15707142	181.5
[M]-	357.15816858	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.164896

180.1

[M+Na]+

380.146838

188.3

[M-H]-

356.150344

184.0

[M+NH4]+

375.191443

193.0

[M+K]+

396.120778

183.6

[M+H-H2O]+

340.154880

173.4

[M+HCOO]-

402.155821

184.1

[M+CH3COO]-

416.171471

188.1

[M+Na-2H]-

378.132286

183.1

[M]+

357.15707142

181.5

[M]-

357.15816858

181.5

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

604767-82-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe