1250-84-6 (C23H27NO5)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)O[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)OC)O3)C

InChI

InChI=1S/C23H27NO5/c1-4-5-6-18(26)29-23-10-9-15(25)21-22(23)11-12-24(2)17(23)13-14-7-8-16(27-3)20(28-21)19(14)22/h7-10,17,21H,4-6,11-13H2,1-3H3/t17-,21+,22+,23-/m1/s1

InChIKey

GDSYFJWEAHZUOP-LMDOGRNLSA-N

Compound name

[(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pentanoate

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]+	398.196206	193.2
[M+Na]+	420.178148	199.3
[M-H]-	396.181654	197.0
[M+NH4]+	415.222753	211.2
[M+K]+	436.152088	196.4
[M+H-H2O]+	380.186190	184.0
[M+HCOO]-	442.187131	202.1
[M+CH3COO]-	456.202781	201.7
[M+Na-2H]-	418.163596	196.0
[M]+	397.18838142	198.2
[M]-	397.18947858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.196206

193.2

[M+Na]+

420.178148

199.3

[M-H]-

396.181654

197.0

[M+NH4]+

415.222753

211.2

[M+K]+

436.152088

196.4

[M+H-H2O]+

380.186190

184.0

[M+HCOO]-

442.187131

202.1

[M+CH3COO]-

456.202781

201.7

[M+Na-2H]-

418.163596

196.0

[M]+

397.18838142

198.2

[M]-

397.18947858

198.2

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

1250-84-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe