Dicirenone (C26H36O5)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C

InChI

InChI=1S/C26H36O5/c1-15(2)30-23(29)18-14-16-13-17(27)5-9-24(16,3)19-6-10-25(4)20(22(18)19)7-11-26(25)12-8-21(28)31-26/h13,15,18-20,22H,5-12,14H2,1-4H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1

InChIKey

WUVPAYPBMZMHJO-IMNLCBETSA-N

Compound name

propan-2-yl (7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-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]+	429.263576	205.2
[M+Na]+	451.245518	209.5
[M-H]-	427.249024	211.6
[M+NH4]+	446.290123	225.9
[M+K]+	467.219458	205.5
[M+H-H2O]+	411.253560	199.9
[M+HCOO]-	473.254501	210.7
[M+CH3COO]-	487.270151	229.0
[M+Na-2H]-	449.230966	200.8
[M]+	428.25575142	201.1
[M]-	428.25684858	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.263576

205.2

[M+Na]+

451.245518

209.5

[M-H]-

427.249024

211.6

[M+NH4]+

446.290123

225.9

[M+K]+

467.219458

205.5

[M+H-H2O]+

411.253560

199.9

[M+HCOO]-

473.254501

210.7

[M+CH3COO]-

487.270151

229.0

[M+Na-2H]-

449.230966

200.8

[M]+

428.25575142

201.1

[M]-

428.25684858

201.1

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

Dicirenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe