Ns00048609 (C25H38O5)

Structural Information

Molecular Formula

SMILES

CC12CCC3(CC1=CCC4C2CCC5(C4CCC5(C6(OCCO6)C)O)C)OCCO3

InChI

InChI=1S/C25H38O5/c1-21-10-11-24(29-14-15-30-24)16-17(21)4-5-18-19(21)6-8-22(2)20(18)7-9-25(22,26)23(3)27-12-13-28-23/h4,18-20,26H,5-16H2,1-3H3

InChIKey

KARXFOGOCKEIEE-UHFFFAOYSA-N

Compound name

10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol

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]+	419.279176	195.9
[M+Na]+	441.261118	201.2
[M-H]-	417.264624	205.8
[M+NH4]+	436.305723	217.1
[M+K]+	457.235058	199.7
[M+H-H2O]+	401.269160	191.3
[M+HCOO]-	463.270101	198.8
[M+CH3COO]-	477.285751	203.9
[M+Na-2H]-	439.246566	195.0
[M]+	418.27135142	191.5
[M]-	418.27244858	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.279176

195.9

[M+Na]+

441.261118

201.2

[M-H]-

417.264624

205.8

[M+NH4]+

436.305723

217.1

[M+K]+

457.235058

199.7

[M+H-H2O]+

401.269160

191.3

[M+HCOO]-

463.270101

198.8

[M+CH3COO]-

477.285751

203.9

[M+Na-2H]-

439.246566

195.0

[M]+

418.27135142

191.5

[M]-

418.27244858

191.5

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

Ns00048609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe