PubChemLite - Emericolin d (C25H36O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C=C[C@@H]/2[C@H]1C[C@]3(CC[C@@]4(CC[C@@H]([C@H]4[C@@H]3C/C=C2/C(=O)O)C(=C)C)C)C

InChI

InChI=1S/C25H36O2/c1-15(2)17-10-11-24(4)12-13-25(5)14-20-16(3)6-7-18(20)19(23(26)27)8-9-21(25)22(17)24/h6-8,16-18,20-22H,1,9-14H2,2-5H3,(H,26,27)/b19-8+/t16-,17+,18-,20-,21-,22-,24-,25+/m0/s1

InChIKey

XYGOQXIIYXSIFJ-MROKGFDXSA-N

Compound name

(1R,3S,4S,7R,8E,11S,12S,13S,16S)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadeca-5,8-diene-8-carboxylic 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]+	369.27883	209.4
[M+Na]+	391.26077	213.0
[M-H]-	367.26427	210.9
[M+NH4]+	386.30537	218.9
[M+K]+	407.23471	210.4
[M+H-H2O]+	351.26881	205.3
[M+HCOO]-	413.26975	212.3
[M+CH3COO]-	427.28540	210.4
[M+Na-2H]-	389.24622	201.2
[M]+	368.27100	206.3
[M]-	368.27210	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.27883

209.4

[M+Na]+

391.26077

213.0

[M-H]-

367.26427

210.9

[M+NH4]+

386.30537

218.9

[M+K]+

407.23471

210.4

[M+H-H2O]+

351.26881

205.3

[M+HCOO]-

413.26975

212.3

[M+CH3COO]-

427.28540

210.4

[M+Na-2H]-

389.24622

201.2

[M]+

368.27100

206.3

[M]-

368.27210

206.3

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

Emericolin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe