PubChemLite - Coronalolide (C30H42O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)O)C(=C)C(=O)O5)C)C

InChI

InChI=1S/C30H42O5/c1-18(16-31)7-6-8-19(2)21-9-11-28(5)23-15-22-25(20(3)26(34)35-22)30(12-10-24(32)33)17-29(23,30)14-13-27(21,28)4/h7,16,19,21-23,25H,3,6,8-15,17H2,1-2,4-5H3,(H,32,33)/b18-7+/t19-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1

InChIKey

YLQIANWVVVMWMO-VDPDGNGOSA-N

Compound name

3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoic acid

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]+	483.31050	214.7
[M+Na]+	505.29244	219.9
[M-H]-	481.29594	218.8
[M+NH4]+	500.33704	229.7
[M+K]+	521.26638	215.2
[M+H-H2O]+	465.30048	213.4
[M+HCOO]-	527.30142	216.1
[M+CH3COO]-	541.31707	240.6
[M+Na-2H]-	503.27789	210.2
[M]+	482.30267	217.9
[M]-	482.30377	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.31050

214.7

[M+Na]+

505.29244

219.9

[M-H]-

481.29594

218.8

[M+NH4]+

500.33704

229.7

[M+K]+

521.26638

215.2

[M+H-H2O]+

465.30048

213.4

[M+HCOO]-

527.30142

216.1

[M+CH3COO]-

541.31707

240.6

[M+Na-2H]-

503.27789

210.2

[M]+

482.30267

217.9

[M]-

482.30377

217.9

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

Coronalolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe