PubChemLite - 73529-70-1 (C39H60O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCC1=CC2=C(C=C1O)C3(CC2(C)C)CC(C4=C3C=C(C(=C4)CCCCCCC(C)C)O)(C)C

InChI

InChI=1S/C39H60O2/c1-27(2)17-13-9-11-15-19-29-21-31-33(23-35(29)40)39(25-37(31,5)6)26-38(7,8)32-22-30(36(41)24-34(32)39)20-16-12-10-14-18-28(3)4/h21-24,27-28,40-41H,9-20,25-26H2,1-8H3

InChIKey

ZZWLQIMILBITLS-UHFFFAOYSA-N

Compound name

1,1,1',1'-tetramethyl-6,6'-bis(7-methyloctyl)-3,3'-spirobi[2H-indene]-5,5'-diol

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]+	561.46663	249.4
[M+Na]+	583.44857	253.7
[M-H]-	559.45207	252.6
[M+NH4]+	578.49317	265.4
[M+K]+	599.42251	244.7
[M+H-H2O]+	543.45661	243.5
[M+HCOO]-	605.45755	258.0
[M+CH3COO]-	619.47320	258.6
[M+Na-2H]-	581.43402	239.8
[M]+	560.45880	255.3
[M]-	560.45990	255.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.46663

249.4

[M+Na]+

583.44857

253.7

[M-H]-

559.45207

252.6

[M+NH4]+

578.49317

265.4

[M+K]+

599.42251

244.7

[M+H-H2O]+

543.45661

243.5

[M+HCOO]-

605.45755

258.0

[M+CH3COO]-

619.47320

258.6

[M+Na-2H]-

581.43402

239.8

[M]+

560.45880

255.3

[M]-

560.45990

255.3

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

73529-70-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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