PubChemLite - Lucidenic acid k (C27H36O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H36O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-14,16,23,34H,7-12H2,1-6H3,(H,31,32)

InChIKey

NCGJGPSWDDQPKM-UHFFFAOYSA-N

Compound name

4-(12-hydroxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-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]+	473.25338	202.3
[M+Na]+	495.23532	209.9
[M-H]-	471.23882	204.3
[M+NH4]+	490.27992	222.1
[M+K]+	511.20926	205.7
[M+H-H2O]+	455.24336	200.1
[M+HCOO]-	517.24430	206.6
[M+CH3COO]-	531.25995	239.3
[M+Na-2H]-	493.22077	200.5
[M]+	472.24555	203.1
[M]-	472.24665	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.25338

202.3

[M+Na]+

495.23532

209.9

[M-H]-

471.23882

204.3

[M+NH4]+

490.27992

222.1

[M+K]+

511.20926

205.7

[M+H-H2O]+

455.24336

200.1

[M+HCOO]-

517.24430

206.6

[M+CH3COO]-

531.25995

239.3

[M+Na-2H]-

493.22077

200.5

[M]+

472.24555

203.1

[M]-

472.24665

203.1

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

Lucidenic acid k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe