PubChemLite - 88878-49-3 (C32H43O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC2=C(/C(=C\C3=CC(=[S+]C(=C3)C(C)(C)C)C(C)(C)C)/C2=O)O)C=C(S1)C(C)(C)C

InChI

InChI=1S/C32H42O2S2/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18H,1-12H3/p+1

InChIKey

FLWPQQRHMRSNPD-UHFFFAOYSA-O

Compound name

(4E)-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-4-[(2,6-ditert-butylthiopyrylium-4-yl)methylidene]-3-hydroxycyclobut-2-en-1-one

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]+	524.27773	220.8
[M+Na]+	546.25967	222.4
[M-H]-	522.26317	226.7
[M+NH4]+	541.30427	221.0
[M+K]+	562.23361	213.2
[M+H-H2O]+	506.26771	208.9
[M+HCOO]-	568.26865	219.9
[M+CH3COO]-	582.28430	240.2
[M+Na-2H]-	544.24512	219.1
[M]+	523.26990	230.6
[M]-	523.27100	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.27773

220.8

[M+Na]+

546.25967

222.4

[M-H]-

522.26317

226.7

[M+NH4]+

541.30427

221.0

[M+K]+

562.23361

213.2

[M+H-H2O]+

506.26771

208.9

[M+HCOO]-

568.26865

219.9

[M+CH3COO]-

582.28430

240.2

[M+Na-2H]-

544.24512

219.1

[M]+

523.26990

230.6

[M]-

523.27100

230.6

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

88878-49-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe