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]+ 631.27895 248.0
[M+Na]+ 653.26089 260.5
[M-H]- 629.26439 240.1
[M+NH4]+ 648.30549 250.8
[M+K]+ 669.23483 255.1
[M+H-H2O]+ 613.26893 228.3
[M+HCOO]- 675.26987 251.8
[M+CH3COO]- 689.28552 254.7
[M+Na-2H]- 651.24634 236.6
[M]+ 630.27112 278.0
[M]- 630.27222 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.