Melledonal a (C23H28O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3[C@H](C(C4)(C)C)O)O)C=O)O)C)O)O

InChI

InChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1

InChIKey

BYWJNFQCWYEWHX-KLMFUOAUSA-N

Compound name

[(2R,2aS,4aR,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate

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]+	433.185676	204.1
[M+Na]+	455.167618	211.2
[M-H]-	431.171124	206.7
[M+NH4]+	450.212223	216.1
[M+K]+	471.141558	210.3
[M+H-H2O]+	415.175660	197.8
[M+HCOO]-	477.176601	211.6
[M+CH3COO]-	491.192251	223.7
[M+Na-2H]-	453.153066	204.2
[M]+	432.17785142	215.7
[M]-	432.17894858	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.185676

204.1

[M+Na]+

455.167618

211.2

[M-H]-

431.171124

206.7

[M+NH4]+

450.212223

216.1

[M+K]+

471.141558

210.3

[M+H-H2O]+

415.175660

197.8

[M+HCOO]-

477.176601

211.6

[M+CH3COO]-

491.192251

223.7

[M+Na-2H]-

453.153066

204.2

[M]+

432.17785142

215.7

[M]-

432.17894858

215.7

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

Melledonal a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe