Chembl1627838 (C22H30O2)

Structural Information

Molecular Formula

SMILES

CC/C=C/C1=C(C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4O)C)O

InChI

InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4+/t16-,17+,19-,21-,22-/m0/s1

InChIKey

ANAMDWGJXBYJEB-GKFBDWMJSA-N

Compound name

(8R,9S,13S,14S,17S)-2-[(E)-but-1-enyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

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]+	327.231856	182.3
[M+Na]+	349.213798	187.9
[M-H]-	325.217304	184.5
[M+NH4]+	344.258403	202.2
[M+K]+	365.187738	180.3
[M+H-H2O]+	309.221840	176.2
[M+HCOO]-	371.222781	192.4
[M+CH3COO]-	385.238431	190.8
[M+Na-2H]-	347.199246	181.5
[M]+	326.22403142	176.9
[M]-	326.22512858	176.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.231856

182.3

[M+Na]+

349.213798

187.9

[M-H]-

325.217304

184.5

[M+NH4]+

344.258403

202.2

[M+K]+

365.187738

180.3

[M+H-H2O]+

309.221840

176.2

[M+HCOO]-

371.222781

192.4

[M+CH3COO]-

385.238431

190.8

[M+Na-2H]-

347.199246

181.5

[M]+

326.22403142

176.9

[M]-

326.22512858

176.9

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

Chembl1627838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe