CID 460338

Chembl121707

Structural Information

Molecular Formula
C26H52N8
SMILES
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CNCCCNCCNCCCN
InChI
InChI=1S/C26H52N8/c27-9-1-10-28-16-17-30-12-3-14-33-23-25-5-7-26(8-6-25)24-34-21-4-15-31-19-18-29-11-2-13-32-20-22-34/h5-8,28-33H,1-4,9-24,27H2
InChIKey
CMCAORMBPMZBMS-UHFFFAOYSA-N
Compound name
N'-[2-[3-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methylamino]propylamino]ethyl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

476.4315 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.43878 206.8
[M+Na]+ 499.42072 200.0
[M-H]- 475.42422 198.8
[M+NH4]+ 494.46532 202.2
[M+K]+ 515.39466 193.0
[M+H-H2O]+ 459.42876 197.2
[M+HCOO]- 521.42970 213.5
[M+CH3COO]- 535.44535 233.9
[M+Na-2H]- 497.40617 206.0
[M]+ 476.43095 189.2
[M]- 476.43205 189.2
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