1426679-35-7 (C25H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C25H30O4/c1-25-12-11-19-18-10-8-17(29-14-15-5-3-2-4-6-15)13-16(18)7-9-20(19)21(25)22(26)23(27)24(25)28/h2-6,8,10,13,19-24,26-28H,7,9,11-12,14H2,1H3/t19-,20-,21-,22-,23-,24+,25+/m1/s1

InChIKey

NLYGQTXAMALBBN-BXWIXXPZSA-N

Compound name

(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol

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]+	395.221696	195.9
[M+Na]+	417.203638	201.1
[M-H]-	393.207144	200.3
[M+NH4]+	412.248243	211.8
[M+K]+	433.177578	194.2
[M+H-H2O]+	377.211680	188.2
[M+HCOO]-	439.212621	204.9
[M+CH3COO]-	453.228271	203.3
[M+Na-2H]-	415.189086	195.1
[M]+	394.21387142	191.5
[M]-	394.21496858	191.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.221696

195.9

[M+Na]+

417.203638

201.1

[M-H]-

393.207144

200.3

[M+NH4]+

412.248243

211.8

[M+K]+

433.177578

194.2

[M+H-H2O]+

377.211680

188.2

[M+HCOO]-

439.212621

204.9

[M+CH3COO]-

453.228271

203.3

[M+Na-2H]-

415.189086

195.1

[M]+

394.21387142

191.5

[M]-

394.21496858

191.5

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

1426679-35-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe