PubChemLite - Emericolin a (C25H38O2)

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/C=O)C(=C)C)C)C)O

InChI

InChI=1S/C25H38O2/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/h6,14,16,18-23,27H,1,7-13H2,2-5H3/b17-6-/t16-,18+,19-,20-,21+,22-,23-,24-,25+/m0/s1

InChIKey

FUDYGCNPEYKGHX-BJZYOKJQSA-N

Compound name

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

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]+	371.29445	210.4
[M+Na]+	393.27639	214.1
[M-H]-	369.27989	211.8
[M+NH4]+	388.32099	220.0
[M+K]+	409.25033	211.2
[M+H-H2O]+	353.28443	206.4
[M+HCOO]-	415.28537	213.0
[M+CH3COO]-	429.30102	211.3
[M+Na-2H]-	391.26184	202.0
[M]+	370.28662	207.1
[M]-	370.28772	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.29445

210.4

[M+Na]+

393.27639

214.1

[M-H]-

369.27989

211.8

[M+NH4]+

388.32099

220.0

[M+K]+

409.25033

211.2

[M+H-H2O]+

353.28443

206.4

[M+HCOO]-

415.28537

213.0

[M+CH3COO]-

429.30102

211.3

[M+Na-2H]-

391.26184

202.0

[M]+

370.28662

207.1

[M]-

370.28772

207.1

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

Emericolin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe