PubChemLite - Hovenine a (C27H42N4O4)

Structural Information

Molecular Formula

SMILES

CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)/C=C\NC(=O)C(NC1=O)CC(C)C)C(C)C)NC

InChI

InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13-

InChIKey

ARFZEJYVBXGWDN-YPKPFQOOSA-N

Compound name

3-methyl-2-(methylamino)-N-[(10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]pentanamide

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]+	487.32790	244.2
[M+Na]+	509.30984	239.3
[M-H]-	485.31334	222.8
[M+NH4]+	504.35444	247.6
[M+K]+	525.28378	240.5
[M+H-H2O]+	469.31788	244.8
[M+HCOO]-	531.31882	236.2
[M+CH3COO]-	545.33447	244.2
[M+Na-2H]-	507.29529	243.3
[M]+	486.32007	244.1
[M]-	486.32117	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.32790

244.2

[M+Na]+

509.30984

239.3

[M-H]-

485.31334

222.8

[M+NH4]+

504.35444

247.6

[M+K]+

525.28378

240.5

[M+H-H2O]+

469.31788

244.8

[M+HCOO]-

531.31882

236.2

[M+CH3COO]-

545.33447

244.2

[M+Na-2H]-

507.29529

243.3

[M]+

486.32007

244.1

[M]-

486.32117

244.1

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

Hovenine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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