7h,10h-furo[2,3,4-cd]naphtho[2,1-e]isobenzofuran-7-one, tetradecahydro-10-methoxy-1,1,4a-trimethyl-, (4as,10r,10br,12as)- (C21H32O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CCC34C2CCC5[C@H]3C(O[C@H]4OC)OC5=O)(C)C

InChI

InChI=1S/C21H32O4/c1-19(2)9-5-10-20(3)13(19)8-11-21-14(20)7-6-12-15(21)17(24-16(12)22)25-18(21)23-4/h12-15,17-18H,5-11H2,1-4H3/t12?,13-,14?,15-,17?,18+,20-,21?/m0/s1

InChIKey

ROHYJLCJKKOGCB-NZSKKEQLSA-N

Compound name

(4S,9S,18R,19R)-18-methoxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-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]+	349.237346	180.6
[M+Na]+	371.219288	186.5
[M-H]-	347.222794	186.9
[M+NH4]+	366.263893	204.2
[M+K]+	387.193228	183.7
[M+H-H2O]+	331.227330	175.3
[M+HCOO]-	393.228271	187.3
[M+CH3COO]-	407.243921	190.2
[M+Na-2H]-	369.204736	181.1
[M]+	348.22952142	179.0
[M]-	348.23061858	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.237346

180.6

[M+Na]+

371.219288

186.5

[M-H]-

347.222794

186.9

[M+NH4]+

366.263893

204.2

[M+K]+

387.193228

183.7

[M+H-H2O]+

331.227330

175.3

[M+HCOO]-

393.228271

187.3

[M+CH3COO]-

407.243921

190.2

[M+Na-2H]-

369.204736

181.1

[M]+

348.22952142

179.0

[M]-

348.23061858

179.0

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

7h,10h-furo[2,3,4-cd]naphtho[2,1-e]isobenzofuran-7-one, tetradecahydro-10-methoxy-1,1,4a-trimethyl-, (4as,10r,10br,12as)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe