PubChemLite - Chrodrimanin h (C25H32O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C(C(=CC3=C2C[C@H]4[C@]5(CCC(=O)C([C@@H]5C[C@@H]([C@@]4(O3)C)O)(C)C)C)O)C(=O)O1

InChI

InChI=1S/C25H32O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h10,12,17-18,20,26,28H,6-9,11H2,1-5H3/t12-,17+,18+,20+,24+,25-/m1/s1

InChIKey

FWXJBWSYMUZVRM-GIOGGLKRSA-N

Compound name

(1S,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione

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]+	429.22716	199.7
[M+Na]+	451.20910	207.8
[M-H]-	427.21260	204.2
[M+NH4]+	446.25370	215.8
[M+K]+	467.18304	205.5
[M+H-H2O]+	411.21714	191.1
[M+HCOO]-	473.21808	201.3
[M+CH3COO]-	487.23373	207.3
[M+Na-2H]-	449.19455	202.2
[M]+	428.21933	198.3
[M]-	428.22043	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.22716

199.7

[M+Na]+

451.20910

207.8

[M-H]-

427.21260

204.2

[M+NH4]+

446.25370

215.8

[M+K]+

467.18304

205.5

[M+H-H2O]+

411.21714

191.1

[M+HCOO]-

473.21808

201.3

[M+CH3COO]-

487.23373

207.3

[M+Na-2H]-

449.19455

202.2

[M]+

428.21933

198.3

[M]-

428.22043

198.3

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

Chrodrimanin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe