Biselyngbyolide c (C27H42O4)

Structural Information

Molecular Formula

SMILES

C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=C(/[C@H](CCC[C@H](CC(=O)O1)O)OC)\C)C)/C

InChI

InChI=1S/C27H42O4/c1-6-7-13-22(3)19-25-16-11-9-8-10-14-21(2)18-23(4)26(30-5)17-12-15-24(28)20-27(29)31-25/h6-11,18-19,21,24-26,28H,12-17,20H2,1-5H3/b7-6+,10-8+,11-9+,22-19-,23-18+/t21-,24+,25+,26-/m0/s1

InChIKey

OJLWBQAJULRGNQ-MZHHGYMJSA-N

Compound name

(4R,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-9,13,15-trien-2-one

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]+	431.315596	208.2
[M+Na]+	453.297538	210.4
[M-H]-	429.301044	209.5
[M+NH4]+	448.342143	213.4
[M+K]+	469.271478	207.2
[M+H-H2O]+	413.305580	204.9
[M+HCOO]-	475.306521	219.4
[M+CH3COO]-	489.322171	220.0
[M+Na-2H]-	451.282986	201.0
[M]+	430.30777142	202.5
[M]-	430.30886858	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.315596

208.2

[M+Na]+

453.297538

210.4

[M-H]-

429.301044

209.5

[M+NH4]+

448.342143

213.4

[M+K]+

469.271478

207.2

[M+H-H2O]+

413.305580

204.9

[M+HCOO]-

475.306521

219.4

[M+CH3COO]-

489.322171

220.0

[M+Na-2H]-

451.282986

201.0

[M]+

430.30777142

202.5

[M]-

430.30886858

202.5

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

Biselyngbyolide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe