PubChemLite - Lucidenic acid i (C27H38O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H38O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h14-15,18-19,28,31H,6-13H2,1-5H3,(H,33,34)

InChIKey

VJIIJXSVQOCMDZ-UHFFFAOYSA-N

Compound name

4-[3-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[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]+	475.26903	207.7
[M+Na]+	497.25097	213.8
[M-H]-	473.25447	208.0
[M+NH4]+	492.29557	226.4
[M+K]+	513.22491	209.3
[M+H-H2O]+	457.25901	205.2
[M+HCOO]-	519.25995	210.3
[M+CH3COO]-	533.27560	236.6
[M+Na-2H]-	495.23642	205.6
[M]+	474.26120	207.0
[M]-	474.26230	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.26903

207.7

[M+Na]+

497.25097

213.8

[M-H]-

473.25447

208.0

[M+NH4]+

492.29557

226.4

[M+K]+

513.22491

209.3

[M+H-H2O]+

457.25901

205.2

[M+HCOO]-

519.25995

210.3

[M+CH3COO]-

533.27560

236.6

[M+Na-2H]-

495.23642

205.6

[M]+

474.26120

207.0

[M]-

474.26230

207.0

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

Lucidenic acid i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe