PubChemLite - Einecs 264-988-7 (C22H25NO5)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4C(=O)C6CCC6)[C@@H](O2)C(=O)CC5)O)C=C1

InChI

InChI=1S/C22H25NO5/c1-27-15-6-5-13-11-16-22(26)8-7-14(24)19-21(22,17(13)18(15)28-19)9-10-23(16)20(25)12-3-2-4-12/h5-6,12,16,19,26H,2-4,7-11H2,1H3/t16-,19+,21+,22-/m1/s1

InChIKey

PLLQBYVVSBKDTO-JJJJLYANSA-N

Compound name

(4R,4aS,7aR,12bS)-3-(cyclobutanecarbonyl)-4a-hydroxy-9-methoxy-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]+	384.18056	188.5
[M+Na]+	406.16250	191.7
[M-H]-	382.16600	193.6
[M+NH4]+	401.20710	199.4
[M+K]+	422.13644	191.7
[M+H-H2O]+	366.17054	175.4
[M+HCOO]-	428.17148	193.3
[M+CH3COO]-	442.18713	195.6
[M+Na-2H]-	404.14795	189.3
[M]+	383.17273	195.6
[M]-	383.17383	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.18056

188.5

[M+Na]+

406.16250

191.7

[M-H]-

382.16600

193.6

[M+NH4]+

401.20710

199.4

[M+K]+

422.13644

191.7

[M+H-H2O]+

366.17054

175.4

[M+HCOO]-

428.17148

193.3

[M+CH3COO]-

442.18713

195.6

[M+Na-2H]-

404.14795

189.3

[M]+

383.17273

195.6

[M]-

383.17383

195.6

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

Einecs 264-988-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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