PubChemLite - Chrodrimanin e (C25H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H30O6/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/h6-7,10,12,17-18,20,26,28H,8-9,11H2,1-5H3/t12-,17+,18+,20+,24+,25-/m1/s1

InChIKey

AUYPZMROTWAQMT-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),10,20-tetraene-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]+	427.21150	198.9
[M+Na]+	449.19344	208.0
[M-H]-	425.19694	203.9
[M+NH4]+	444.23804	215.2
[M+K]+	465.16738	205.7
[M+H-H2O]+	409.20148	190.2
[M+HCOO]-	471.20242	202.1
[M+CH3COO]-	485.21807	207.1
[M+Na-2H]-	447.17889	202.4
[M]+	426.20367	199.0
[M]-	426.20477	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.21150

198.9

[M+Na]+

449.19344

208.0

[M-H]-

425.19694

203.9

[M+NH4]+

444.23804

215.2

[M+K]+

465.16738

205.7

[M+H-H2O]+

409.20148

190.2

[M+HCOO]-

471.20242

202.1

[M+CH3COO]-

485.21807

207.1

[M+Na-2H]-

447.17889

202.4

[M]+

426.20367

199.0

[M]-

426.20477

199.0

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

Chrodrimanin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe