CID 472686

6,6',6'',6'''-(1,4,8,12-tetraazacyclopentadecane-1,4,8,12-tetrayl)tetrahexan-1-amine

Structural Information

Molecular Formula
C35H78N8
SMILES
C1CN(CCCN(CCN(CCCN(C1)CCCCCCN)CCCCCCN)CCCCCCN)CCCCCCN
InChI
InChI=1S/C35H78N8/c36-20-9-1-5-13-24-40-28-17-29-41(25-14-6-2-10-21-37)31-19-33-43(27-16-8-4-12-23-39)35-34-42(32-18-30-40)26-15-7-3-11-22-38/h1-39H2
InChIKey
UAUXSZMOJZSJRJ-UHFFFAOYSA-N
Compound name
6-[1,4,12-tris(6-aminohexyl)-1,4,8,12-tetrazacyclopentadec-8-yl]hexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.63495 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.64223 252.6
[M+Na]+ 633.62417 243.7
[M-H]- 609.62767 242.9
[M+NH4]+ 628.66877 244.9
[M+K]+ 649.59811 237.1
[M+H-H2O]+ 593.63221 242.0
[M+HCOO]- 655.63315 257.1
[M+CH3COO]- 669.64880 269.7
[M+Na-2H]- 631.60962 241.5
[M]+ 610.63440 242.6
[M]- 610.63550 242.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.