PubChemLite - Nsc305821 (C27H29ClN2O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2C(=C1)C(=C3CC/C(=C\C4=CC=C(C=C4)Cl)/C3=N2)C(C5CCCCN5)O)C

InChI

InChI=1S/C27H29ClN2O/c1-16-13-17(2)25-22(14-16)24(27(31)23-5-3-4-12-29-23)21-11-8-19(26(21)30-25)15-18-6-9-20(28)10-7-18/h6-7,9-10,13-15,23,27,29,31H,3-5,8,11-12H2,1-2H3/b19-15+

InChIKey

RBWRXGUYQAVWHA-XDJHFCHBSA-N

Compound name

[(3E)-3-[(4-chlorophenyl)methylidene]-5,7-dimethyl-1,2-dihydrocyclopenta[b]quinolin-9-yl]-piperidin-2-ylmethanol

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]+	433.20412	209.5
[M+Na]+	455.18606	215.3
[M-H]-	431.18956	214.4
[M+NH4]+	450.23066	219.4
[M+K]+	471.16000	204.8
[M+H-H2O]+	415.19410	199.3
[M+HCOO]-	477.19504	214.0
[M+CH3COO]-	491.21069	215.5
[M+Na-2H]-	453.17151	204.7
[M]+	432.19629	204.9
[M]-	432.19739	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.20412

209.5

[M+Na]+

455.18606

215.3

[M-H]-

431.18956

214.4

[M+NH4]+

450.23066

219.4

[M+K]+

471.16000

204.8

[M+H-H2O]+

415.19410

199.3

[M+HCOO]-

477.19504

214.0

[M+CH3COO]-

491.21069

215.5

[M+Na-2H]-

453.17151

204.7

[M]+

432.19629

204.9

[M]-

432.19739

204.9

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

Nsc305821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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