PubChemLite - Nsc611284 (C26H30O7)

Structural Information

Molecular Formula

SMILES

CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C

InChI

InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3

InChIKey

MAYJEFRPIKEYBL-UHFFFAOYSA-N

Compound name

7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione

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]+	455.20644	191.6
[M+Na]+	477.18838	201.4
[M-H]-	453.19188	204.6
[M+NH4]+	472.23298	204.1
[M+K]+	493.16232	205.0
[M+H-H2O]+	437.19642	186.3
[M+HCOO]-	499.19736	194.8
[M+CH3COO]-	513.21301	200.9
[M+Na-2H]-	475.17383	196.5
[M]+	454.19861	196.7
[M]-	454.19971	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.20644

191.6

[M+Na]+

477.18838

201.4

[M-H]-

453.19188

204.6

[M+NH4]+

472.23298

204.1

[M+K]+

493.16232

205.0

[M+H-H2O]+

437.19642

186.3

[M+HCOO]-

499.19736

194.8

[M+CH3COO]-

513.21301

200.9

[M+Na-2H]-

475.17383

196.5

[M]+

454.19861

196.7

[M]-

454.19971

196.7

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

Nsc611284

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe