PubChemLite - 172985-33-0 (C26H24N2O3)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=CC=C4)N)CC5=CC=CC=C5)C

InChI

InChI=1S/C26H24N2O3/c1-26(2)14-18-19(15-30-26)20(13-16-9-5-3-6-10-16)28-25-21(18)22(27)24(31-25)23(29)17-11-7-4-8-12-17/h3-12H,13-15,27H2,1-2H3

InChIKey

ILKIRLCITOVVQK-UHFFFAOYSA-N

Compound name

(3-amino-8-benzyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone

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]+	413.18596	202.8
[M+Na]+	435.16790	211.7
[M-H]-	411.17140	214.3
[M+NH4]+	430.21250	214.1
[M+K]+	451.14184	207.5
[M+H-H2O]+	395.17594	192.4
[M+HCOO]-	457.17688	219.7
[M+CH3COO]-	471.19253	212.6
[M+Na-2H]-	433.15335	205.1
[M]+	412.17813	205.3
[M]-	412.17923	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18596

202.8

[M+Na]+

435.16790

211.7

[M-H]-

411.17140

214.3

[M+NH4]+

430.21250

214.1

[M+K]+

451.14184

207.5

[M+H-H2O]+

395.17594

192.4

[M+HCOO]-

457.17688

219.7

[M+CH3COO]-

471.19253

212.6

[M+Na-2H]-

433.15335

205.1

[M]+

412.17813

205.3

[M]-

412.17923

205.3

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

172985-33-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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