CID 453868

Jm1657

Structural Information

Molecular Formula
C20H46N8
SMILES
C1CNCCNCCCN[C@@H](CNC1)[C@@H]2CNCCCNCCNCCCN2
InChI
InChI=1S/C20H46N8/c1-5-21-13-15-23-7-3-11-27-19(17-25-9-1)20-18-26-10-2-6-22-14-16-24-8-4-12-28-20/h19-28H,1-18H2/t19-,20-/m0/s1
InChIKey
UFKVRQZMUTURNC-PMACEKPBSA-N
Compound name
(2S)-2-[(2S)-1,4,8,11-tetrazacyclotetradec-2-yl]-1,4,8,11-tetrazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

129
Patents

398.38455 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.39183 197.9
[M+Na]+ 421.37377 190.0
[M-H]- 397.37727 178.1
[M+NH4]+ 416.41837 185.9
[M+K]+ 437.34771 182.7
[M+H-H2O]+ 381.38181 190.4
[M+HCOO]- 443.38275 183.2
[M+CH3COO]- 457.39840 191.3
[M+Na-2H]- 419.35922 190.5
[M]+ 398.38400 162.1
[M]- 398.38510 162.1
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

patents stripe