PubChemLite - Kuwanon d (C25H26O6)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C2C1C4=C(O3)C=C(C(=C4)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O)C)C

InChI

InChI=1S/C25H26O6/c1-24(2)14-4-5-25(3)23(14)22(24)13-8-12(15(27)9-19(13)31-25)18-10-17(29)21-16(28)6-11(26)7-20(21)30-18/h6-9,14,18,22-23,26-28H,4-5,10H2,1-3H3

InChIKey

IJVOVAHXZFALHZ-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(5-hydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl)-2,3-dihydrochromen-4-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]+	423.18022	198.6
[M+Na]+	445.16216	206.1
[M-H]-	421.16566	205.6
[M+NH4]+	440.20676	208.1
[M+K]+	461.13610	206.0
[M+H-H2O]+	405.17020	187.5
[M+HCOO]-	467.17114	203.9
[M+CH3COO]-	481.18679	206.7
[M+Na-2H]-	443.14761	199.7
[M]+	422.17239	209.4
[M]-	422.17349	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18022

198.6

[M+Na]+

445.16216

206.1

[M-H]-

421.16566

205.6

[M+NH4]+

440.20676

208.1

[M+K]+

461.13610

206.0

[M+H-H2O]+

405.17020

187.5

[M+HCOO]-

467.17114

203.9

[M+CH3COO]-

481.18679

206.7

[M+Na-2H]-

443.14761

199.7

[M]+

422.17239

209.4

[M]-

422.17349

209.4

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

Kuwanon d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe