PubChemLite - Nsc666769 (C31H36O5)

Structural Information

Molecular Formula

SMILES

CC1C/C(=C/C2=CC=C(C=C2)OC(=O)C(C)(C)C)/C(=O)/C(=C\C3=CC=C(C=C3)OC(=O)C(C)(C)C)/C1

InChI

InChI=1S/C31H36O5/c1-20-16-23(18-21-8-12-25(13-9-21)35-28(33)30(2,3)4)27(32)24(17-20)19-22-10-14-26(15-11-22)36-29(34)31(5,6)7/h8-15,18-20H,16-17H2,1-7H3/b23-18-,24-19-

InChIKey

ZOSUNYJIKNVMNW-KVOJEJHXSA-N

Compound name

[4-[(Z)-[(3Z)-3-[[4-(2,2-dimethylpropanoyloxy)phenyl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]phenyl] 2,2-dimethylpropanoate

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]+	489.26358	218.3
[M+Na]+	511.24552	221.5
[M-H]-	487.24902	226.7
[M+NH4]+	506.29012	225.5
[M+K]+	527.21946	217.4
[M+H-H2O]+	471.25356	209.2
[M+HCOO]-	533.25450	230.6
[M+CH3COO]-	547.27015	240.8
[M+Na-2H]-	509.23097	214.4
[M]+	488.25575	219.3
[M]-	488.25685	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.26358

218.3

[M+Na]+

511.24552

221.5

[M-H]-

487.24902

226.7

[M+NH4]+

506.29012

225.5

[M+K]+

527.21946

217.4

[M+H-H2O]+

471.25356

209.2

[M+HCOO]-

533.25450

230.6

[M+CH3COO]-

547.27015

240.8

[M+Na-2H]-

509.23097

214.4

[M]+

488.25575

219.3

[M]-

488.25685

219.3

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

Nsc666769

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe