PubChemLite - Biselyngbyolide a (C27H42O5)

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

InChI

InChI=1S/C27H42O5/c1-6-7-12-21(3)16-25-14-11-9-8-10-13-20(2)15-22(4)26(31-5)18-23(28)17-24(29)19-27(30)32-25/h6-11,15-16,20,23-26,28-29H,12-14,17-19H2,1-5H3/b7-6+,10-8+,11-9+,21-16-,22-15+/t20-,23-,24-,25+,26-/m0/s1

InChIKey

HFNYYLCGJMWNON-WHUGUASUSA-N

Compound name

(4S,6S,8S,9E,11S,13E,15E,18R)-4,6-dihydroxy-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]+	447.31050	211.5
[M+Na]+	469.29244	214.0
[M-H]-	445.29594	211.8
[M+NH4]+	464.33704	215.5
[M+K]+	485.26638	210.7
[M+H-H2O]+	429.30048	208.6
[M+HCOO]-	491.30142	221.4
[M+CH3COO]-	505.31707	221.3
[M+Na-2H]-	467.27789	203.4
[M]+	446.30267	205.9
[M]-	446.30377	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.31050

211.5

[M+Na]+

469.29244

214.0

[M-H]-

445.29594

211.8

[M+NH4]+

464.33704

215.5

[M+K]+

485.26638

210.7

[M+H-H2O]+

429.30048

208.6

[M+HCOO]-

491.30142

221.4

[M+CH3COO]-

505.31707

221.3

[M+Na-2H]-

467.27789

203.4

[M]+

446.30267

205.9

[M]-

446.30377

205.9

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

Biselyngbyolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe