PubChemLite - Chembl3343797 (C26H40O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C26H40O6/c1-14(2)16-11-15-7-8-20-25(3,4)9-6-10-26(20,5)17(15)12-18(16)31-24-23(30)22(29)21(28)19(13-27)32-24/h11-12,14,19-24,27-30H,6-10,13H2,1-5H3/t19-,20+,21-,22+,23-,24-,26-/m1/s1

InChIKey

HFPIAZZCXLZSFQ-UEYKPMBOSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-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]+	449.28978	211.1
[M+Na]+	471.27172	214.6
[M-H]-	447.27522	213.2
[M+NH4]+	466.31632	222.4
[M+K]+	487.24566	212.0
[M+H-H2O]+	431.27976	204.1
[M+HCOO]-	493.28070	212.9
[M+CH3COO]-	507.29635	230.6
[M+Na-2H]-	469.25717	207.9
[M]+	448.28195	207.5
[M]-	448.28305	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.28978

211.1

[M+Na]+

471.27172

214.6

[M-H]-

447.27522

213.2

[M+NH4]+

466.31632

222.4

[M+K]+

487.24566

212.0

[M+H-H2O]+

431.27976

204.1

[M+HCOO]-

493.28070

212.9

[M+CH3COO]-

507.29635

230.6

[M+Na-2H]-

469.25717

207.9

[M]+

448.28195

207.5

[M]-

448.28305

207.5

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

Chembl3343797

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe