PubChemLite - Ram-386 (C21H27NO4)

Structural Information

Molecular Formula

SMILES

CCCCCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O

InChI

InChI=1S/C21H27NO4/c1-2-3-4-10-22-11-9-20-17-13-5-6-14(23)18(17)26-19(20)15(24)7-8-21(20,25)16(22)12-13/h5-6,16,19,23,25H,2-4,7-12H2,1H3/t16-,19+,20+,21-/m1/s1

InChIKey

JVUJAHMRKLLSTA-MBPVOVBZSA-N

Compound name

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-pentyl-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]+	358.20128	184.5
[M+Na]+	380.18322	190.2
[M-H]-	356.18672	185.7
[M+NH4]+	375.22782	203.0
[M+K]+	396.15716	185.4
[M+H-H2O]+	340.19126	176.2
[M+HCOO]-	402.19220	190.5
[M+CH3COO]-	416.20785	192.4
[M+Na-2H]-	378.16867	187.4
[M]+	357.19345	184.1
[M]-	357.19455	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.20128

184.5

[M+Na]+

380.18322

190.2

[M-H]-

356.18672

185.7

[M+NH4]+

375.22782

203.0

[M+K]+

396.15716

185.4

[M+H-H2O]+

340.19126

176.2

[M+HCOO]-

402.19220

190.5

[M+CH3COO]-

416.20785

192.4

[M+Na-2H]-

378.16867

187.4

[M]+

357.19345

184.1

[M]-

357.19455

184.1

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

Ram-386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe