PubChemLite - 117271-77-9 (C36H32N4)

Structural Information

Molecular Formula

SMILES

C1C2=CC=C(C[N+]3=CC=C(C=C3)C4=CC=[N+](CC5=CC=C(C[N+]6=CC=C(C=C6)C7=CC=[N+]1C=C7)C=C5)C=C4)C=C2

InChI

InChI=1S/C36H32N4/c1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34/h1-24H,25-28H2/q+4

InChIKey

URORLZXVTFVIPS-UHFFFAOYSA-N

Compound name

5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene

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]+	521.26998	165.8
[M+Na]+	543.25192	175.2
[M+NH4]+	538.29652	171.3
[M+K]+	559.22586	170.6
[M-H]-	519.25542	165.0
[M+Na-2H]-	541.23737	162.0
[M]+	520.26215	167.1
[M]-	520.26325	167.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.26998

165.8

[M+Na]+

543.25192

175.2

[M+NH4]+

538.29652

171.3

[M+K]+

559.22586

170.6

[M-H]-

519.25542

165.0

[M+Na-2H]-

541.23737

162.0

[M]+

520.26215

167.1

[M]-

520.26325

167.1

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

117271-77-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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