PubChemLite - 3beta,15alpha-diacetoxylanosta-8,24-dien-26-oic acid (C34H52O6)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(/C)\C(=O)O)C1CC(C2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)OC(=O)C

InChI

InChI=1S/C34H52O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12,20,26-29H,10-11,13-19H2,1-9H3,(H,37,38)/b21-12-

InChIKey

FFHZCNIREJAVOS-MTJSOVHGSA-N

Compound name

(Z)-6-(3,15-diacetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic 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]+	557.38368	232.9
[M+Na]+	579.36562	234.6
[M-H]-	555.36912	233.7
[M+NH4]+	574.41022	249.1
[M+K]+	595.33956	231.3
[M+H-H2O]+	539.37366	229.5
[M+HCOO]-	601.37460	233.1
[M+CH3COO]-	615.39025	255.7
[M+Na-2H]-	577.35107	225.5
[M]+	556.37585	233.1
[M]-	556.37695	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.38368

232.9

[M+Na]+

579.36562

234.6

[M-H]-

555.36912

233.7

[M+NH4]+

574.41022

249.1

[M+K]+

595.33956

231.3

[M+H-H2O]+

539.37366

229.5

[M+HCOO]-

601.37460

233.1

[M+CH3COO]-

615.39025

255.7

[M+Na-2H]-

577.35107

225.5

[M]+

556.37585

233.1

[M]-

556.37695

233.1

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

3beta,15alpha-diacetoxylanosta-8,24-dien-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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