CID 476839

13,13-bis[3-(1,5,9,13,17,21,25-heptazacyclononacos-13-yl)propyl]-1,5,9,17,21,25-hexaza-13-azoniacyclononacosane

Structural Information

Molecular Formula
C72H162N21
SMILES
C1CCNCCCNCCCNCCCN(CCCNCCCNCCCNC1)CCC[N+]2(CCCNCCCNCCCNCCCCNCCCNCCCNCCC2)CCCN3CCCNCCCNCCCNCCCCNCCCNCCCNCCC3
InChI
InChI=1S/C72H162N21/c1-2-28-74-34-8-40-80-46-14-52-86-58-20-64-91(63-19-57-85-51-13-45-79-39-7-33-73-27-1)67-25-71-93(69-23-61-89-55-17-49-83-43-11-37-77-31-5-6-32-78-38-12-44-84-50-18-56-90-62-24-70-93)72-26-68-92-65-21-59-87-53-15-47-81-41-9-35-75-29-3-4-30-76-36-10-42-82-48-16-54-88-60-22-66-92/h73-90H,1-72H2/q+1
InChIKey
UQRNHVNJOYFRER-UHFFFAOYSA-N
Compound name
13,13-bis[3-(1,5,9,13,17,21,25-heptazacyclononacos-13-yl)propyl]-1,5,9,17,21,25-hexaza-13-azoniacyclononacosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1321.3322 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1322.3395 274.5
[M+Na]+ 1344.3214 275.5
[M-H]- 1320.3249 254.9
[M+NH4]+ 1339.3660 267.4
[M+K]+ 1360.2954 255.5
[M+H-H2O]+ 1304.3295 238.3
[M+HCOO]- 1366.3304 268.1
[M+CH3COO]- 1380.3461 269.8
[M+Na-2H]- 1342.3069 262.7
[M]+ 1321.3317 273.2
[M]- 1321.3327 273.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.