PubChemLite - Eburicol (C31H52O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1

InChIKey

XJLZCPIILZRCPS-ANMPWZFDSA-N

Compound name

(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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]+	441.40910	215.3
[M+Na]+	463.39104	221.6
[M+NH4]+	458.43564	228.8
[M+K]+	479.36498	208.7
[M-H]-	439.39454	217.1
[M+Na-2H]-	461.37649	217.2
[M]+	440.40127	217.2
[M]-	440.40237	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.40910

215.3

[M+Na]+

463.39104

221.6

[M+NH4]+

458.43564

228.8

[M+K]+

479.36498

208.7

[M-H]-

439.39454

217.1

[M+Na-2H]-

461.37649

217.2

[M]+

440.40127

217.2

[M]-

440.40237

217.2

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

Eburicol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe