PubChemLite - (e)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(\C)/C(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C

InChI

InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24-25,31H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+

InChIKey

HUTCYUJPLOTDMX-KEBDBYFISA-N

Compound name

(E)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

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]+	455.35198	215.5
[M+Na]+	477.33392	219.3
[M-H]-	453.33742	216.3
[M+NH4]+	472.37852	235.6
[M+K]+	493.30786	212.8
[M+H-H2O]+	437.34196	210.5
[M+HCOO]-	499.34290	218.3
[M+CH3COO]-	513.35855	235.1
[M+Na-2H]-	475.31937	210.7
[M]+	454.34415	211.8
[M]-	454.34525	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

215.5

[M+Na]+

477.33392

219.3

[M-H]-

453.33742

216.3

[M+NH4]+

472.37852

235.6

[M+K]+

493.30786

212.8

[M+H-H2O]+

437.34196

210.5

[M+HCOO]-

499.34290

218.3

[M+CH3COO]-

513.35855

235.1

[M+Na-2H]-

475.31937

210.7

[M]+

454.34415

211.8

[M]-

454.34525

211.8

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

(e)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe