PubChemLite - 155306-73-3 (C26H27N3O2)

Structural Information

Molecular Formula

SMILES

CC1(CCN2CCC(C3=C4C(=CC1=C32)C=C(C(=O)O4)C5=NC6=CC=CC=C6N5)(C)C)C

InChI

InChI=1S/C26H27N3O2/c1-25(2)9-11-29-12-10-26(3,4)20-21(29)17(25)14-15-13-16(24(30)31-22(15)20)23-27-18-7-5-6-8-19(18)28-23/h5-8,13-14H,9-12H2,1-4H3,(H,27,28)

InChIKey

HQBMTOXZFNIBNW-UHFFFAOYSA-N

Compound name

5-(1H-benzimidazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

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]+	414.21761	203.8
[M+Na]+	436.19955	215.1
[M-H]-	412.20305	209.1
[M+NH4]+	431.24415	218.1
[M+K]+	452.17349	207.4
[M+H-H2O]+	396.20759	190.7
[M+HCOO]-	458.20853	212.7
[M+CH3COO]-	472.22418	212.1
[M+Na-2H]-	434.18500	206.8
[M]+	413.20978	205.4
[M]-	413.21088	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.21761

203.8

[M+Na]+

436.19955

215.1

[M-H]-

412.20305

209.1

[M+NH4]+

431.24415

218.1

[M+K]+

452.17349

207.4

[M+H-H2O]+

396.20759

190.7

[M+HCOO]-

458.20853

212.7

[M+CH3COO]-

472.22418

212.1

[M+Na-2H]-

434.18500

206.8

[M]+

413.20978

205.4

[M]-

413.21088

205.4

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

155306-73-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe