PubChemLite - Akos040734575 (C30H52O6)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3=C(C2(CC(C1O)O)C)CC(C4(C3(CCC4C(CCC(C(C)(C)O)O)CO)C)C)O)C

InChI

InChI=1S/C30H52O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-25,31-36H,8-16H2,1-7H3

InChIKey

YRXIDKUVBPMNRA-UHFFFAOYSA-N

Compound name

4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,12-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]+	509.38368	226.9
[M+Na]+	531.36562	229.2
[M-H]-	507.36912	222.3
[M+NH4]+	526.41022	242.6
[M+K]+	547.33956	224.7
[M+H-H2O]+	491.37366	225.8
[M+HCOO]-	553.37460	221.6
[M+CH3COO]-	567.39025	238.6
[M+Na-2H]-	529.35107	223.8
[M]+	508.37585	222.7
[M]-	508.37695	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.38368

226.9

[M+Na]+

531.36562

229.2

[M-H]-

507.36912

222.3

[M+NH4]+

526.41022

242.6

[M+K]+

547.33956

224.7

[M+H-H2O]+

491.37366

225.8

[M+HCOO]-

553.37460

221.6

[M+CH3COO]-

567.39025

238.6

[M+Na-2H]-

529.35107

223.8

[M]+

508.37585

222.7

[M]-

508.37695

222.7

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

Akos040734575

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe