PubChemLite - 67361-14-2 (C29H29NO4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1(CCN(CC1)S(=O)(=O)C2C3=CC=CC=C3C=CC4=CC=CC=C24)C5=CC=CC=C5

InChI

InChI=1S/C29H29NO4S/c1-2-34-28(31)29(24-12-4-3-5-13-24)18-20-30(21-19-29)35(32,33)27-25-14-8-6-10-22(25)16-17-23-11-7-9-15-26(23)27/h3-17,27H,2,18-21H2,1H3

InChIKey

SISXGQHTCACXHZ-UHFFFAOYSA-N

Compound name

ethyl 4-phenyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylsulfonyl)piperidine-4-carboxylate

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]+	488.18901	222.8
[M+Na]+	510.17095	226.5
[M-H]-	486.17445	231.7
[M+NH4]+	505.21555	231.2
[M+K]+	526.14489	225.0
[M+H-H2O]+	470.17899	213.5
[M+HCOO]-	532.17993	230.7
[M+CH3COO]-	546.19558	228.5
[M+Na-2H]-	508.15640	224.9
[M]+	487.18118	220.6
[M]-	487.18228	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.18901

222.8

[M+Na]+

510.17095

226.5

[M-H]-

486.17445

231.7

[M+NH4]+

505.21555

231.2

[M+K]+

526.14489

225.0

[M+H-H2O]+

470.17899

213.5

[M+HCOO]-

532.17993

230.7

[M+CH3COO]-

546.19558

228.5

[M+Na-2H]-

508.15640

224.9

[M]+

487.18118

220.6

[M]-

487.18228

220.6

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

67361-14-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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