CID 469066

8,16,28,36-tetraazaheptacyclo[35.3.1.1<3,7>.1<10,14>.1<17,21>.1<23,27>.1<30,34>]hexatetraconta-1(41),3,5,7(42),8,10,12,14(43),15,17,19,21(44),23,25,27(45),28,30(46),31,33,35,37,39-docosaene-4,20,24,40-tetraol

Structural Information

Molecular Formula
C42H32N4O4
SMILES
C1C2=C(C=CC(=C2)N=CC3=CC(=CC=C3)C=NC4=CC(=C(C=C4)O)CC5=C(C=CC(=C5)N=CC6=CC=CC(=C6)C=NC7=CC1=C(C=C7)O)O)O
InChI
InChI=1S/C42H32N4O4/c47-39-11-7-35-19-31(39)17-33-21-37(9-13-41(33)49)45-25-29-5-2-6-30(16-29)26-46-38-10-14-42(50)34(22-38)18-32-20-36(8-12-40(32)48)44-24-28-4-1-3-27(15-28)23-43-35/h1-16,19-26,47-50H,17-18H2
InChIKey
YEZQPONMVYQDES-UHFFFAOYSA-N
Compound name
8,16,28,36-tetrazaheptacyclo[35.3.1.13,7.110,14.117,21.123,27.130,34]hexatetraconta-1(40),3,5,7(46),8,10(45),11,13,15,17(44),18,20,23,25,27(43),28,30,32,34(42),35,37(41),38-docosaene-4,20,24,40-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.2424 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.24968 234.3
[M+Na]+ 679.23162 236.9
[M-H]- 655.23512 229.1
[M+NH4]+ 674.27622 230.2
[M+K]+ 695.20556 230.9
[M+H-H2O]+ 639.23966 223.0
[M+HCOO]- 701.24060 231.1
[M+CH3COO]- 715.25625 232.9
[M+Na-2H]- 677.21707 242.5
[M]+ 656.24185 231.0
[M]- 656.24295 231.0
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

No patent data available for this compound.