PubChemLite - Biselyngbyolide b (C27H40O4)

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

InChI

InChI=1S/C27H40O4/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/h6-12,15,18-19,21,24-26,28H,13-14,16-17,20H2,1-5H3/b7-6+,10-8+,11-9+,15-12+,22-19-,23-18+/t21-,24+,25+,26-/m0/s1

InChIKey

DVYYXLNVAXSASA-BEVCVMOBSA-N

Compound name

(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dienyl]-1-oxacyclooctadeca-5,9,13,15-tetraen-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]+	429.29994	206.9
[M+Na]+	451.28188	210.1
[M-H]-	427.28538	208.6
[M+NH4]+	446.32648	212.3
[M+K]+	467.25582	206.7
[M+H-H2O]+	411.28992	203.5
[M+HCOO]-	473.29086	219.6
[M+CH3COO]-	487.30651	219.6
[M+Na-2H]-	449.26733	200.6
[M]+	428.29211	202.6
[M]-	428.29321	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.29994

206.9

[M+Na]+

451.28188

210.1

[M-H]-

427.28538

208.6

[M+NH4]+

446.32648

212.3

[M+K]+

467.25582

206.7

[M+H-H2O]+

411.28992

203.5

[M+HCOO]-

473.29086

219.6

[M+CH3COO]-

487.30651

219.6

[M+Na-2H]-

449.26733

200.6

[M]+

428.29211

202.6

[M]-

428.29321

202.6

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

Biselyngbyolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe