CID 469067

3,15,22,34-tetraazaheptacyclo[34.2.2.2<17,20>.1<4,8>.1<10,14>.1<23,27>.1<29,33>]hexatetraconta-1(39),2,4,6,8(43),10,12,14(44),15,17,19,21,23,25,27(45),29,31,33(46),34,36(40),37,41-docosaene-7,11,26,30-tetraol

Structural Information

Molecular Formula
C42H32N4O4
SMILES
C1C2=C(C=CC(=C2)N=CC3=CC=C(C=C3)C=NC4=CC(=C(C=C4)O)CC5=C(C=CC(=C5)N=CC6=CC=C(C=C6)C=NC7=CC1=C(C=C7)O)O)O
InChI
InChI=1S/C42H32N4O4/c47-39-13-9-35-19-31(39)17-33-21-37(11-15-41(33)49)45-25-29-5-7-30(8-6-29)26-46-38-12-16-42(50)34(22-38)18-32-20-36(10-14-40(32)48)44-24-28-2-1-27(3-4-28)23-43-35/h1-16,19-26,47-50H,17-18H2
InChIKey
CHFAQGAUFCEZEY-UHFFFAOYSA-N
Compound name
3,15,22,34-tetrazaheptacyclo[34.2.2.217,20.14,8.110,14.123,27.129,33]hexatetraconta-1(39),2,4(46),5,7,10,12,14(45),15,17,19,21,23(42),24,26,29,31,33(41),34,36(40),37,43-docosaene-7,11,26,30-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 192.7
[M+Na]+ 679.23162 176.1
[M-H]- 655.23512 171.3
[M+NH4]+ 674.27622 186.3
[M+K]+ 695.20556 181.4
[M+H-H2O]+ 639.23966 182.8
[M+HCOO]- 701.24060 175.4
[M+CH3COO]- 715.25625 182.8
[M+Na-2H]- 677.21707 197.8
[M]+ 656.24185 185.8
[M]- 656.24295 185.8
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.