CID 469068

41,44-dioxa-8,15,27,34-tetraazaheptacyclo[33.3.1.1<3,7>.1<10,13>.1<16,20>.1<22,26>.1<29,32>]tetratetraconta-1(38),3(40),4,6,8,10,12,14,16(42),17,19,22(43),23,25,27,29,31,33,35(39),36-icosaene-4,19,23,38-tetraol

Structural Information

Molecular Formula
C38H28N4O6
SMILES
C1C2=C(C=CC(=C2)N=CC3=CC=C(O3)C=NC4=CC(=C(C=C4)O)CC5=C(C=CC(=C5)N=CC6=CC=C(O6)C=NC7=CC1=C(C=C7)O)O)O
InChI
InChI=1S/C38H28N4O6/c43-35-9-1-27-15-23(35)13-24-16-28(2-10-36(24)44)41-21-33-7-8-34(48-33)22-42-30-4-12-38(46)26(18-30)14-25-17-29(3-11-37(25)45)40-20-32-6-5-31(47-32)19-39-27/h1-12,15-22,43-46H,13-14H2
InChIKey
GELVRCNYSCVOAV-UHFFFAOYSA-N
Compound name
40,43-dioxa-8,15,27,34-tetrazaheptacyclo[33.3.1.13,7.110,13.116,20.122,26.129,32]tetratetraconta-1(38),3,5,7(44),8,10,12,14,16(42),17,19,22,24,26(41),27,29,31,33,35(39),36-icosaene-4,19,23,38-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.20087 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.20815 214.8
[M+Na]+ 659.19009 220.6
[M-H]- 635.19359 214.5
[M+NH4]+ 654.23469 213.9
[M+K]+ 675.16403 219.6
[M+H-H2O]+ 619.19813 210.1
[M+HCOO]- 681.19907 215.8
[M+CH3COO]- 695.21472 217.6
[M+Na-2H]- 657.17554 219.2
[M]+ 636.20032 218.8
[M]- 636.20142 218.8
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.