CID 156024014

67828-07-3

Structural Information

Molecular Formula
C36H30N12
SMILES
C1=CC2=C3NC(=C2C=C1)N=C4C5=CC=CC(=C5C(=N4)N=C6C7=C(C=CC=C7C(=N6)N=C8C9=C(C=CC(=C9C(=N8)N3)CN)CN)CN)CN
InChI
InChI=1S/C36H30N12/c37-13-17-5-3-9-23-25(17)33-44-31(23)42-29-21-7-1-2-8-22(21)30(41-29)43-35-27-19(15-39)11-12-20(16-40)28(27)36(48-35)46-32-24-10-4-6-18(14-38)26(24)34(45-32)47-33/h1-12H,13-16,37-40H2,(H2,41,42,43,44,45,46,47,48)
InChIKey
DYGPXUSZFILFAW-UHFFFAOYSA-N
Compound name
[23,26,35-tris(aminomethyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4,6,8,10,12,14,16,18,21(38),22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.27167 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.27895 249.1
[M+Na]+ 653.26089 261.0
[M-H]- 629.26439 240.7
[M+NH4]+ 648.30549 251.5
[M+K]+ 669.23483 256.1
[M+H-H2O]+ 613.26893 229.2
[M+HCOO]- 675.26987 252.6
[M+CH3COO]- 689.28552 255.4
[M+Na-2H]- 651.24634 237.5
[M]+ 630.27112 277.8
[M]- 630.27222 277.8
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.