Dbp-cortho-c'ortho-c8c8 (C42H63NO)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CC(C)(C)C1=CC=C(C=C1)NC2=C(C=C(C=C2)C(C)(C)CC(C)(C)C)C3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)O

InChI

InChI=1S/C42H63NO/c1-37(2,3)26-41(13,14)28-17-20-31(21-18-28)43-35-22-19-29(42(15,16)27-38(4,5)6)23-32(35)33-24-30(39(7,8)9)25-34(36(33)44)40(10,11)12/h17-25,43-44H,26-27H2,1-16H3

InChIKey

HTFVVAMALMQEFW-UHFFFAOYSA-N

Compound name

2,4-ditert-butyl-6-[5-(2,4,4-trimethylpentan-2-yl)-2-[4-(2,4,4-trimethylpentan-2-yl)anilino]phenyl]phenol

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]+	598.498246	247.5
[M+Na]+	620.480188	249.1
[M-H]-	596.483694	254.6
[M+NH4]+	615.524793	250.7
[M+K]+	636.454128	244.7
[M+H-H2O]+	580.488230	238.6
[M+HCOO]-	642.489171	253.5
[M+CH3COO]-	656.504821	271.5
[M+Na-2H]-	618.465636	248.3
[M]+	597.49042142	251.1
[M]-	597.49151858	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.498246

247.5

[M+Na]+

620.480188

249.1

[M-H]-

596.483694

254.6

[M+NH4]+

615.524793

250.7

[M+K]+

636.454128

244.7

[M+H-H2O]+

580.488230

238.6

[M+HCOO]-

642.489171

253.5

[M+CH3COO]-

656.504821

271.5

[M+Na-2H]-

618.465636

248.3

[M]+

597.49042142

251.1

[M]-

597.49151858

251.1

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

Dbp-cortho-c'ortho-c8c8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe