PubChemLite - Nsc691117 (C32H41N3O2)

Structural Information

Molecular Formula

SMILES

CC1(C(N2N1C(=O)N(C2=O)C3=CC=CC=C3)(C)C45CC6CC(C4)CC(C6)C5)C78CC9CC(C7)CC(C9)C8

InChI

InChI=1S/C32H41N3O2/c1-29(31-14-20-8-21(15-31)10-22(9-20)16-31)30(2,32-17-23-11-24(18-32)13-25(12-23)19-32)35-28(37)33(27(36)34(29)35)26-6-4-3-5-7-26/h3-7,20-25H,8-19H2,1-2H3

InChIKey

HHGMZZJKEWJEKB-UHFFFAOYSA-N

Compound name

6,7-bis(1-adamantyl)-6,7-dimethyl-3-phenyl-1,3,5-triazabicyclo[3.2.0]heptane-2,4-dione

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]+	500.32718	214.5
[M+Na]+	522.30912	210.0
[M-H]-	498.31262	207.4
[M+NH4]+	517.35372	225.8
[M+K]+	538.28306	204.1
[M+H-H2O]+	482.31716	186.7
[M+HCOO]-	544.31810	199.0
[M+CH3COO]-	558.33375	211.5
[M+Na-2H]-	520.29457	213.4
[M]+	499.31935	217.9
[M]-	499.32045	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.32718

214.5

[M+Na]+

522.30912

210.0

[M-H]-

498.31262

207.4

[M+NH4]+

517.35372

225.8

[M+K]+

538.28306

204.1

[M+H-H2O]+

482.31716

186.7

[M+HCOO]-

544.31810

199.0

[M+CH3COO]-

558.33375

211.5

[M+Na-2H]-

520.29457

213.4

[M]+

499.31935

217.9

[M]-

499.32045

217.9

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

Nsc691117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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