PubChemLite - Emericolin b (C25H40O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H40O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,16,18-23,26-27H,1,7-14H2,2-5H3/b17-6-/t16-,18+,19-,20-,21+,22-,23-,24-,25+/m0/s1

InChIKey

GFUBBDUOFRQHPV-BJZYOKJQSA-N

Compound name

(1R,3S,4S,6R,7R,8E,11S,12S,13S,16S)-8-(hydroxymethyl)-1,4,16-trimethyl-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-en-6-ol

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]+	373.31011	210.3
[M+Na]+	395.29205	213.8
[M-H]-	371.29555	211.2
[M+NH4]+	390.33665	219.6
[M+K]+	411.26599	210.9
[M+H-H2O]+	355.30009	206.5
[M+HCOO]-	417.30103	212.3
[M+CH3COO]-	431.31668	211.0
[M+Na-2H]-	393.27750	201.9
[M]+	372.30228	206.6
[M]-	372.30338	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.31011

210.3

[M+Na]+

395.29205

213.8

[M-H]-

371.29555

211.2

[M+NH4]+

390.33665

219.6

[M+K]+

411.26599

210.9

[M+H-H2O]+

355.30009

206.5

[M+HCOO]-

417.30103

212.3

[M+CH3COO]-

431.31668

211.0

[M+Na-2H]-

393.27750

201.9

[M]+

372.30228

206.6

[M]-

372.30338

206.6

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

Emericolin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe