PubChemLite - (+)-methyl lucidenic acid f (C28H38O6)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)OC)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3

InChIKey

ZXYSCJISDAKHPX-UHFFFAOYSA-N

Compound name

methyl 4-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

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]+	471.27413	203.5
[M+Na]+	493.25607	210.9
[M-H]-	469.25957	207.7
[M+NH4]+	488.30067	224.5
[M+K]+	509.23001	206.8
[M+H-H2O]+	453.26411	199.6
[M+HCOO]-	515.26505	210.4
[M+CH3COO]-	529.28070	241.7
[M+Na-2H]-	491.24152	201.6
[M]+	470.26630	205.6
[M]-	470.26740	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.27413

203.5

[M+Na]+

493.25607

210.9

[M-H]-

469.25957

207.7

[M+NH4]+

488.30067

224.5

[M+K]+

509.23001

206.8

[M+H-H2O]+

453.26411

199.6

[M+HCOO]-

515.26505

210.4

[M+CH3COO]-

529.28070

241.7

[M+Na-2H]-

491.24152

201.6

[M]+

470.26630

205.6

[M]-

470.26740

205.6

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

(+)-methyl lucidenic acid f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe