PubChemLite - 6159-50-8 (C26H40O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H40O6/c1-16(4-7-23(29)30)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(31-14-27)12-17(25)13-22(24)32-15-28/h14-22,24H,4-13H2,1-3H3,(H,29,30)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1

InChIKey

LMKQATDCJXKIJD-LBSADWJPSA-N

Compound name

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-diformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic 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]+	449.28978	210.0
[M+Na]+	471.27172	211.2
[M-H]-	447.27522	211.1
[M+NH4]+	466.31632	226.3
[M+K]+	487.24566	207.2
[M+H-H2O]+	431.27976	204.2
[M+HCOO]-	493.28070	214.3
[M+CH3COO]-	507.29635	232.9
[M+Na-2H]-	469.25717	205.3
[M]+	448.28195	207.1
[M]-	448.28305	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.28978

210.0

[M+Na]+

471.27172

211.2

[M-H]-

447.27522

211.1

[M+NH4]+

466.31632

226.3

[M+K]+

487.24566

207.2

[M+H-H2O]+

431.27976

204.2

[M+HCOO]-

493.28070

214.3

[M+CH3COO]-

507.29635

232.9

[M+Na-2H]-

469.25717

205.3

[M]+

448.28195

207.1

[M]-

448.28305

207.1

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

6159-50-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe