PubChemLite - Chembl395862 (C23H24O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OC)[C@@H]2CC(=O)C[C@@H](C23C(=O)OC(OC3=O)(C)C)C4=CC=CO4

InChI

InChI=1S/C23H24O7/c1-13-10-15(27-4)7-8-16(13)17-11-14(24)12-18(19-6-5-9-28-19)23(17)20(25)29-22(2,3)30-21(23)26/h5-10,17-18H,11-12H2,1-4H3/t17-,18+/m0/s1

InChIKey

RCPSQVRBEISGTC-ZWKOTPCHSA-N

Compound name

(7S,11S)-11-(furan-2-yl)-7-(4-methoxy-2-methylphenyl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-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]+	413.15948	192.5
[M+Na]+	435.14142	201.3
[M-H]-	411.14492	206.9
[M+NH4]+	430.18602	205.1
[M+K]+	451.11536	202.0
[M+H-H2O]+	395.14946	185.6
[M+HCOO]-	457.15040	207.5
[M+CH3COO]-	471.16605	225.0
[M+Na-2H]-	433.12687	193.4
[M]+	412.15165	196.2
[M]-	412.15275	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.15948

192.5

[M+Na]+

435.14142

201.3

[M-H]-

411.14492

206.9

[M+NH4]+

430.18602

205.1

[M+K]+

451.11536

202.0

[M+H-H2O]+

395.14946

185.6

[M+HCOO]-

457.15040

207.5

[M+CH3COO]-

471.16605

225.0

[M+Na-2H]-

433.12687

193.4

[M]+

412.15165

196.2

[M]-

412.15275

196.2

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

Chembl395862

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe