PubChemLite - Arisugacin a (C28H32O8)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C=C5)OC)OC)O)(C(=O)C=CC3(C)C)C)O

InChI

InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1

InChIKey

MIHBCQWIBJDVPX-JUDWXZBOSA-N

Compound name

(1S,2S,7R,10R)-14-(3,4-dimethoxyphenyl)-1,7-dihydroxy-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-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]+	497.21700	210.9
[M+Na]+	519.19894	221.8
[M-H]-	495.20244	219.1
[M+NH4]+	514.24354	226.8
[M+K]+	535.17288	222.0
[M+H-H2O]+	479.20698	200.6
[M+HCOO]-	541.20792	218.1
[M+CH3COO]-	555.22357	219.7
[M+Na-2H]-	517.18439	218.3
[M]+	496.20917	217.7
[M]-	496.21027	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.21700

210.9

[M+Na]+

519.19894

221.8

[M-H]-

495.20244

219.1

[M+NH4]+

514.24354

226.8

[M+K]+

535.17288

222.0

[M+H-H2O]+

479.20698

200.6

[M+HCOO]-

541.20792

218.1

[M+CH3COO]-

555.22357

219.7

[M+Na-2H]-

517.18439

218.3

[M]+

496.20917

217.7

[M]-

496.21027

217.7

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

Arisugacin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe