PubChemLite - 4'-nitro-5'-(picrylamino)benzo-18-crown-6 (C22H25N5O14)

Structural Information

Molecular Formula

SMILES

C1COCCOCCOC2=C(C=C(C(=C2)[N+](=O)[O-])NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])OCCOCCO1

InChI

InChI=1S/C22H25N5O14/c28-24(29)15-11-18(26(32)33)22(19(12-15)27(34)35)23-16-13-20-21(14-17(16)25(30)31)41-10-8-39-6-4-37-2-1-36-3-5-38-7-9-40-20/h11-14,23H,1-10H2

InChIKey

FAUKOFGGYQDNKF-UHFFFAOYSA-N

Compound name

21-nitro-N-(2,4,6-trinitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine

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]+	584.14708	265.3
[M+Na]+	606.12902	264.7
[M-H]-	582.13252	268.2
[M+NH4]+	601.17362	270.0
[M+K]+	622.10296	264.5
[M+H-H2O]+	566.13706	258.7
[M+HCOO]-	628.13800	270.9
[M+CH3COO]-	642.15365	227.9
[M+Na-2H]-	604.11447	311.2
[M]+	583.13925	318.0
[M]-	583.14035	318.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.14708

265.3

[M+Na]+

606.12902

264.7

[M-H]-

582.13252

268.2

[M+NH4]+

601.17362

270.0

[M+K]+

622.10296

264.5

[M+H-H2O]+

566.13706

258.7

[M+HCOO]-

628.13800

270.9

[M+CH3COO]-

642.15365

227.9

[M+Na-2H]-

604.11447

311.2

[M]+

583.13925

318.0

[M]-

583.14035

318.0

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

4'-nitro-5'-(picrylamino)benzo-18-crown-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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