PubChemLite - Chembl339516 (C28H53N9O2)

Structural Information

Molecular Formula

SMILES

C1CNCCNCCCN(CCNC1)CC2=CC(=C(C=C2)CN3CCCNCCNCCCNCC3)[N+](=O)[O-]

InChI

InChI=1S/C28H53N9O2/c38-37(39)28-23-26(24-35-19-3-11-31-15-13-29-7-1-9-33-17-21-35)5-6-27(28)25-36-20-4-12-32-16-14-30-8-2-10-34-18-22-36/h5-6,23,29-34H,1-4,7-22,24-25H2

InChIKey

PVQJXUBDIITLCV-UHFFFAOYSA-N

Compound name

1-[[3-nitro-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

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]+	548.43953	211.0
[M+Na]+	570.42147	200.9
[M-H]-	546.42497	197.1
[M+NH4]+	565.46607	193.5
[M+K]+	586.39541	189.6
[M+H-H2O]+	530.42951	206.1
[M+HCOO]-	592.43045	199.2
[M+CH3COO]-	606.44610	216.6
[M+Na-2H]-	568.40692	207.3
[M]+	547.43170	177.7
[M]-	547.43280	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.43953

211.0

[M+Na]+

570.42147

200.9

[M-H]-

546.42497

197.1

[M+NH4]+

565.46607

193.5

[M+K]+

586.39541

189.6

[M+H-H2O]+

530.42951

206.1

[M+HCOO]-

592.43045

199.2

[M+CH3COO]-

606.44610

216.6

[M+Na-2H]-

568.40692

207.3

[M]+

547.43170

177.7

[M]-

547.43280

177.7

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

Chembl339516

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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