PubChemLite - Lucidenic acid d1 (C27H34O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H34O7/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/h13-14,16H,7-12H2,1-6H3,(H,31,32)

InChIKey

LCFUTECDUKUAFQ-UHFFFAOYSA-N

Compound name

4-(4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[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]+	471.23772	205.3
[M+Na]+	493.21966	211.4
[M+NH4]+	488.26426	214.8
[M+K]+	509.19360	202.4
[M-H]-	469.22316	203.5
[M+Na-2H]-	491.20511	206.0
[M]+	470.22989	205.8
[M]-	470.23099	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.23772

205.3

[M+Na]+

493.21966

211.4

[M+NH4]+

488.26426

214.8

[M+K]+

509.19360

202.4

[M-H]-

469.22316

203.5

[M+Na-2H]-

491.20511

206.0

[M]+

470.22989

205.8

[M]-

470.23099

205.8

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

Lucidenic acid d1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe