PubChemLite - C.i. vat green 9 (C34H14N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C3=CC=C4C5=CC=C6C7=C(C=CC(=C57)C8=C4C3=C2C=C8)C9=C(C6=O)C=C(C=C9)[N+](=O)[O-]

InChI

InChI=1S/C34H14N2O6/c37-33-25-11-9-23-24-10-12-26-32-20(18-4-2-16(36(41)42)14-28(18)34(26)38)6-8-22(30(24)32)21-7-5-19(31(25)29(21)23)17-3-1-15(35(39)40)13-27(17)33/h1-14H

InChIKey

KDVDMQVITMTCAH-UHFFFAOYSA-N

Compound name

9,24-dinitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22(27),23,25,28(32),29,33-hexadecaene-12,21-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]+	547.09248	215.8
[M+Na]+	569.07442	216.3
[M-H]-	545.07792	221.0
[M+NH4]+	564.11902	222.5
[M+K]+	585.04836	204.7
[M+H-H2O]+	529.08246	205.2
[M+HCOO]-	591.08340	223.8
[M+CH3COO]-	605.09905	251.4
[M+Na-2H]-	567.05987	227.3
[M]+	546.08465	217.4
[M]-	546.08575	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.09248

215.8

[M+Na]+

569.07442

216.3

[M-H]-

545.07792

221.0

[M+NH4]+

564.11902

222.5

[M+K]+

585.04836

204.7

[M+H-H2O]+

529.08246

205.2

[M+HCOO]-

591.08340

223.8

[M+CH3COO]-

605.09905

251.4

[M+Na-2H]-

567.05987

227.3

[M]+

546.08465

217.4

[M]-

546.08575

217.4

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

C.i. vat green 9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe