1040085-99-1 (C25H34O6)

Structural Information

Molecular Formula

SMILES

CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3(C(=O)[C@@]2(O1)CO)C)O)C

InChI

InChI=1S/C25H34O6/c1-4-5-20-30-19-11-17-16-7-6-14-10-15(27)8-9-23(14,2)21(16)18(28)12-24(17,3)22(29)25(19,13-26)31-20/h8-10,16-21,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,19+,20?,21+,23-,24-,25+/m0/s1

InChIKey

DRLZLIQUOCVRLM-PINIVEOHSA-N

Compound name

(4aR,4bS,5S,6aS,7aR,10aR,11aS,11bS)-5-hydroxy-7a-(hydroxymethyl)-4a,6a-dimethyl-9-propyl-5,6,10a,11,11a,11b,12,13-octahydro-4bH-chryseno[2,3-d][1,3]dioxole-2,7-dione

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]+	431.242806	201.0
[M+Na]+	453.224748	207.5
[M-H]-	429.228254	204.8
[M+NH4]+	448.269353	218.5
[M+K]+	469.198688	203.9
[M+H-H2O]+	413.232790	194.5
[M+HCOO]-	475.233731	203.7
[M+CH3COO]-	489.249381	208.3
[M+Na-2H]-	451.210196	202.2
[M]+	430.23498142	199.6
[M]-	430.23607858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.242806

201.0

[M+Na]+

453.224748

207.5

[M-H]-

429.228254

204.8

[M+NH4]+

448.269353

218.5

[M+K]+

469.198688

203.9

[M+H-H2O]+

413.232790

194.5

[M+HCOO]-

475.233731

203.7

[M+CH3COO]-

489.249381

208.3

[M+Na-2H]-

451.210196

202.2

[M]+

430.23498142

199.6

[M]-

430.23607858

199.6

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

1040085-99-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe