PubChemLite - 27713-85-5 (C31H34N2O)

Structural Information

Molecular Formula

SMILES

CC1(/C(=C\C=C/2\C(=O)/C(=C/C=C\3/N(C4=CC=CC=C4C3(C)C)C)/CC2)/N(C5=CC=CC=C15)C)C

InChI

InChI=1S/C31H34N2O/c1-30(2)23-11-7-9-13-25(23)32(5)27(30)19-17-21-15-16-22(29(21)34)18-20-28-31(3,4)24-12-8-10-14-26(24)33(28)6/h7-14,17-20H,15-16H2,1-6H3/b21-17+,22-18+,27-19+,28-20+

InChIKey

SIWKBGVGJRAPKY-YMAQYZRWSA-N

Compound name

(2E,5E)-2,5-bis[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentan-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]+	451.27440	215.9
[M+Na]+	473.25634	225.5
[M-H]-	449.25984	225.5
[M+NH4]+	468.30094	234.3
[M+K]+	489.23028	214.9
[M+H-H2O]+	433.26438	208.0
[M+HCOO]-	495.26532	230.5
[M+CH3COO]-	509.28097	224.7
[M+Na-2H]-	471.24179	206.8
[M]+	450.26657	214.8
[M]-	450.26767	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.27440

215.9

[M+Na]+

473.25634

225.5

[M-H]-

449.25984

225.5

[M+NH4]+

468.30094

234.3

[M+K]+

489.23028

214.9

[M+H-H2O]+

433.26438

208.0

[M+HCOO]-

495.26532

230.5

[M+CH3COO]-

509.28097

224.7

[M+Na-2H]-

471.24179

206.8

[M]+

450.26657

214.8

[M]-

450.26767

214.8

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

27713-85-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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