PubChemLite - Vat green 3 (C31H15NO3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=C2O)C=CC5=C6C=CC7=C(C6=NC(=C54)C=C3)C(=O)C8=CC=CC=C8C7=O

InChI

InChI=1S/C31H15NO3/c33-29-19-6-2-1-5-15(19)16-13-14-24-26-17(9-11-22(29)25(16)26)18-10-12-23-27(28(18)32-24)31(35)21-8-4-3-7-20(21)30(23)34/h1-14,33H

InChIKey

JERMRPUPFAXARG-UHFFFAOYSA-N

Compound name

27-hydroxy-16-azaoctacyclo[18.10.2.02,15.05,14.07,12.017,31.021,26.028,32]dotriaconta-1,3,5(14),7,9,11,15,17(31),18,20(32),21,23,25,27,29-pentadecaene-6,13-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]+	450.11248	207.1
[M+Na]+	472.09442	219.2
[M-H]-	448.09792	213.8
[M+NH4]+	467.13902	219.5
[M+K]+	488.06836	210.4
[M+H-H2O]+	432.10246	191.6
[M+HCOO]-	494.10340	219.6
[M+CH3COO]-	508.11905	215.3
[M+Na-2H]-	470.07987	217.5
[M]+	449.10465	213.4
[M]-	449.10575	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.11248

207.1

[M+Na]+

472.09442

219.2

[M-H]-

448.09792

213.8

[M+NH4]+

467.13902

219.5

[M+K]+

488.06836

210.4

[M+H-H2O]+

432.10246

191.6

[M+HCOO]-

494.10340

219.6

[M+CH3COO]-

508.11905

215.3

[M+Na-2H]-

470.07987

217.5

[M]+

449.10465

213.4

[M]-

449.10575

213.4

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

Vat green 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe