PubChemLite - Panduratin c (C26H30O5)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2OC)O)O)C3=CC=C(C=C3)O

InChI

InChI=1S/C26H30O5/c1-15(2)5-11-20-16(3)6-12-21(17-7-9-18(27)10-8-17)24(20)26(30)25-22(29)13-19(28)14-23(25)31-4/h5-10,13-14,20-21,24,27-29H,11-12H2,1-4H3/t20-,21+,24-/m1/s1

InChIKey

UDUSGBMXZRNBJM-ZFGGDYGUSA-N

Compound name

(2,4-dihydroxy-6-methoxyphenyl)-[(1R,2S,6R)-6-(4-hydroxyphenyl)-3-methyl-2-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]methanone

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]+	423.21660	203.1
[M+Na]+	445.19854	208.0
[M-H]-	421.20204	208.8
[M+NH4]+	440.24314	211.2
[M+K]+	461.17248	202.8
[M+H-H2O]+	405.20658	194.4
[M+HCOO]-	467.20752	216.4
[M+CH3COO]-	481.22317	226.4
[M+Na-2H]-	443.18399	197.0
[M]+	422.20877	202.6
[M]-	422.20987	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21660

203.1

[M+Na]+

445.19854

208.0

[M-H]-

421.20204

208.8

[M+NH4]+

440.24314

211.2

[M+K]+

461.17248

202.8

[M+H-H2O]+

405.20658

194.4

[M+HCOO]-

467.20752

216.4

[M+CH3COO]-

481.22317

226.4

[M+Na-2H]-

443.18399

197.0

[M]+

422.20877

202.6

[M]-

422.20987

202.6

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

Panduratin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe