10h-phenanthro[1,10a-c]furan-7-carboxylic acid, tetradecahydro-10-hydroxy-1,1,4a-trimethyl-, methyl ester, (4as,7r,7ar,10s,10as,12as)- (C21H34O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CC[C@]34C2CC[C@H]([C@H]3COC4O)C(=O)OC)(C)C

InChI

InChI=1S/C21H34O4/c1-19(2)9-5-10-20(3)15(19)8-11-21-14(12-25-18(21)23)13(17(22)24-4)6-7-16(20)21/h13-16,18,23H,5-12H2,1-4H3/t13-,14-,15+,16?,18?,20+,21-/m1/s1

InChIKey

WZNBEJSEYWWDTO-LNEHICIXSA-N

Compound name

methyl (1S,4S,9S,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

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]+	351.252976	185.6
[M+Na]+	373.234918	189.7
[M-H]-	349.238424	189.5
[M+NH4]+	368.279523	206.9
[M+K]+	389.208858	186.9
[M+H-H2O]+	333.242960	180.0
[M+HCOO]-	395.243901	191.7
[M+CH3COO]-	409.259551	212.3
[M+Na-2H]-	371.220366	185.5
[M]+	350.24515142	180.8
[M]-	350.24624858	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.252976

185.6

[M+Na]+

373.234918

189.7

[M-H]-

349.238424

189.5

[M+NH4]+

368.279523

206.9

[M+K]+

389.208858

186.9

[M+H-H2O]+

333.242960

180.0

[M+HCOO]-

395.243901

191.7

[M+CH3COO]-

409.259551

212.3

[M+Na-2H]-

371.220366

185.5

[M]+

350.24515142

180.8

[M]-

350.24624858

180.8

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

10h-phenanthro[1,10a-c]furan-7-carboxylic acid, tetradecahydro-10-hydroxy-1,1,4a-trimethyl-, methyl ester, (4as,7r,7ar,10s,10as,12as)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe