Lucidenic acid o (C27H40O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H](C3=C2C(=O)C[C@]4([C@]3([C@H](C[C@@H]4C(=C)CCC(=O)O)O)C)C)O)(C)CO)O

InChI

InChI=1S/C27H40O7/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/h15-16,18-20,28-29,31-32H,1,6-13H2,2-5H3,(H,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-,27+/m1/s1

InChIKey

GTYYBTOUBKQAKH-OEWBXQMQSA-N

Compound name

4-[(3S,4R,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pent-4-enoic 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]+	477.284676	211.9
[M+Na]+	499.266618	217.0
[M-H]-	475.270124	209.5
[M+NH4]+	494.311223	229.3
[M+K]+	515.240558	211.8
[M+H-H2O]+	459.274660	210.1
[M+HCOO]-	521.275601	211.2
[M+CH3COO]-	535.291251	233.5
[M+Na-2H]-	497.252066	208.9
[M]+	476.27685142	208.6
[M]-	476.27794858	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.284676

211.9

[M+Na]+

499.266618

217.0

[M-H]-

475.270124

209.5

[M+NH4]+

494.311223

229.3

[M+K]+

515.240558

211.8

[M+H-H2O]+

459.274660

210.1

[M+HCOO]-

521.275601

211.2

[M+CH3COO]-

535.291251

233.5

[M+Na-2H]-

497.252066

208.9

[M]+

476.27685142

208.6

[M]-

476.27794858

208.6

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

Lucidenic acid o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe