PubChemLite - 64036-65-3 (C30H39N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)N(C(C)C)C(=O)CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4C=CC5=CC=CC=C35

InChI

InChI=1S/C30H39N3O3/c1-22(2)33(23(3)4)29(34)20-32-17-15-31(16-18-32)19-26-21-35-30(36-26)27-11-7-5-9-24(27)13-14-25-10-6-8-12-28(25)30/h5-14,22-23,26H,15-21H2,1-4H3

InChIKey

QEQQPWQEPKHLGI-UHFFFAOYSA-N

Compound name

N,N-di(propan-2-yl)-2-[4-(spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethyl)piperazin-1-yl]acetamide

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]+	490.30641	221.5
[M+Na]+	512.28835	222.8
[M-H]-	488.29185	230.8
[M+NH4]+	507.33295	228.4
[M+K]+	528.26229	223.6
[M+H-H2O]+	472.29639	210.9
[M+HCOO]-	534.29733	229.4
[M+CH3COO]-	548.31298	226.8
[M+Na-2H]-	510.27380	218.2
[M]+	489.29858	217.9
[M]-	489.29968	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.30641

221.5

[M+Na]+

512.28835

222.8

[M-H]-

488.29185

230.8

[M+NH4]+

507.33295

228.4

[M+K]+

528.26229

223.6

[M+H-H2O]+

472.29639

210.9

[M+HCOO]-

534.29733

229.4

[M+CH3COO]-

548.31298

226.8

[M+Na-2H]-

510.27380

218.2

[M]+

489.29858

217.9

[M]-

489.29968

217.9

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

64036-65-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe