PubChemLite - Methandriol dipropionate (C26H40O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@]4(C)OC(=O)CC)C)C

InChI

InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1

InChIKey

YUKFLTKJFMBYJM-QNSWYLPSSA-N

Compound name

[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-propanoyloxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate

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]+	417.29994	205.8
[M+Na]+	439.28188	209.1
[M-H]-	415.28538	209.0
[M+NH4]+	434.32648	226.4
[M+K]+	455.25582	204.7
[M+H-H2O]+	399.28992	199.3
[M+HCOO]-	461.29086	212.7
[M+CH3COO]-	475.30651	228.0
[M+Na-2H]-	437.26733	203.0
[M]+	416.29211	203.6
[M]-	416.29321	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.29994

205.8

[M+Na]+

439.28188

209.1

[M-H]-

415.28538

209.0

[M+NH4]+

434.32648

226.4

[M+K]+

455.25582

204.7

[M+H-H2O]+

399.28992

199.3

[M+HCOO]-

461.29086

212.7

[M+CH3COO]-

475.30651

228.0

[M+Na-2H]-

437.26733

203.0

[M]+

416.29211

203.6

[M]-

416.29321

203.6

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

Methandriol dipropionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe