PubChemLite - 945857-19-2 (C35H42N4O3)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)C2=CC3=NN(N=C3C=C2C1=O)C4=CC(=CC(=C4O)C(C)(C)C5=CC=CC=C5)C(C)(C)CC(C)(C)C

InChI

InChI=1S/C35H42N4O3/c1-9-10-16-38-31(41)24-19-27-28(20-25(24)32(38)42)37-39(36-27)29-18-23(34(5,6)21-33(2,3)4)17-26(30(29)40)35(7,8)22-14-12-11-13-15-22/h11-15,17-20,40H,9-10,16,21H2,1-8H3

InChIKey

RTGXQEDCXOAARE-UHFFFAOYSA-N

Compound name

6-butyl-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolo[3,4-f]benzotriazole-5,7-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]+	567.33298	253.0
[M+Na]+	589.31492	260.2
[M-H]-	565.31842	259.4
[M+NH4]+	584.35952	257.0
[M+K]+	605.28886	253.0
[M+H-H2O]+	549.32296	243.2
[M+HCOO]-	611.32390	260.6
[M+CH3COO]-	625.33955	257.6
[M+Na-2H]-	587.30037	249.9
[M]+	566.32515	259.4
[M]-	566.32625	259.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.33298

253.0

[M+Na]+

589.31492

260.2

[M-H]-

565.31842

259.4

[M+NH4]+

584.35952

257.0

[M+K]+

605.28886

253.0

[M+H-H2O]+

549.32296

243.2

[M+HCOO]-

611.32390

260.6

[M+CH3COO]-

625.33955

257.6

[M+Na-2H]-

587.30037

249.9

[M]+

566.32515

259.4

[M]-

566.32625

259.4

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

945857-19-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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