CID 135849758

67828-07-3

Structural Information

Molecular Formula
C36H30N12
SMILES
C1=CC=C2C(=C1)C3=NC4=C5C=CC=C(C5=C(N4)N=C6C7=C(C=CC=C7C(=N6)N=C8C9=C(C=CC(=C9C(=N8)N=C2N3)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
[14,17,35-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(36),2,4,6,8,10(40),11,13,15,17,19(39),20,22,24,26,28,30,32,34-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]+ 631.278946 248.0
[M+Na]+ 653.260888 260.5
[M-H]- 629.264394 240.1
[M+NH4]+ 648.305493 250.8
[M+K]+ 669.234828 255.1
[M+H-H2O]+ 613.268930 228.3
[M+HCOO]- 675.269871 251.8
[M+CH3COO]- 689.285521 254.7
[M+Na-2H]- 651.246336 236.6
[M]+ 630.27112142 278.0
[M]- 630.27221858 278.0
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.