CID 476840

22,22-bis[3-(1,5,9,13,18,22,26-heptazacyclotriacont-22-yl)propyl]-1,5,9,13,18,26-hexaza-22-azoniacyclotriacontane

Structural Information

Molecular Formula
C75H168N21
SMILES
C1CCNCCCN(CCCNCCCCNCCCNCCCNCCCNC1)CCC[N+]2(CCCNCCCCNCCCNCCCNCCCNCCCCNCCC2)CCCN3CCCNCCCCNCCCNCCCNCCCNCCCCNCCC3
InChI
InChI=1S/C75H168N21/c1-7-36-82-60-22-66-94(67-23-61-83-37-8-2-31-77-43-14-49-89-55-19-54-88-48-13-42-76-30-1)70-28-74-96(72-26-64-86-40-11-5-34-80-46-17-52-92-58-21-59-93-53-18-47-81-35-6-12-41-87-65-27-73-96)75-29-71-95-68-24-62-84-38-9-3-32-78-44-15-50-90-56-20-57-91-51-16-45-79-33-4-10-39-85-63-25-69-95/h76-93H,1-75H2/q+1
InChIKey
GJYKUXWSGMPFNN-UHFFFAOYSA-N
Compound name
22,22-bis[3-(1,5,9,13,18,22,26-heptazacyclotriacont-22-yl)propyl]-1,5,9,13,18,26-hexaza-22-azoniacyclotriacontane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1363.3792 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1364.3865 274.8
[M+Na]+ 1386.3684 275.9
[M-H]- 1362.3719 256.0
[M+NH4]+ 1381.4130 268.0
[M+K]+ 1402.3424 256.4
[M+H-H2O]+ 1346.3765 239.1
[M+HCOO]- 1408.3774 268.7
[M+CH3COO]- 1422.3931 270.4
[M+Na-2H]- 1384.3539 264.0
[M]+ 1363.3787 273.8
[M]- 1363.3797 273.8
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.