PubChemLite - Chrodrimanin b (C27H32O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](C2=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)OC(=O)C

InChI

InChI=1S/C27H32O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h7-8,10,12,17-18,20,23,29,31H,9,11H2,1-6H3/t12-,17+,18+,20+,23+,26+,27-/m1/s1

InChIKey

DYQKBALSPZQWQD-FWEFFTEASA-N

Compound name

[(1S,5R,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-5-yl] acetate

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]+	485.21700	209.9
[M+Na]+	507.19894	218.2
[M-H]-	483.20244	214.5
[M+NH4]+	502.24354	223.6
[M+K]+	523.17288	217.7
[M+H-H2O]+	467.20698	201.7
[M+HCOO]-	529.20792	211.6
[M+CH3COO]-	543.22357	243.1
[M+Na-2H]-	505.18439	212.0
[M]+	484.20917	212.7
[M]-	484.21027	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.21700

209.9

[M+Na]+

507.19894

218.2

[M-H]-

483.20244

214.5

[M+NH4]+

502.24354

223.6

[M+K]+

523.17288

217.7

[M+H-H2O]+

467.20698

201.7

[M+HCOO]-

529.20792

211.6

[M+CH3COO]-

543.22357

243.1

[M+Na-2H]-

505.18439

212.0

[M]+

484.20917

212.7

[M]-

484.21027

212.7

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

Chrodrimanin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe