CID 3033697

Ita 472

Structural Information

Molecular Formula
C38H41N3O5S
SMILES
CCNC(=S)N1C(C2C(NC(C(C1C3=CC=C(C=C3)OC)C2=O)C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI
InChI=1S/C38H41N3O5S/c1-6-39-38(47)41-35(25-11-19-29(45-4)20-12-25)31-33(23-7-15-27(43-2)16-8-23)40-34(24-9-17-28(44-3)18-10-24)32(37(31)42)36(41)26-13-21-30(46-5)22-14-26/h7-22,31-36,40H,6H2,1-5H3,(H,39,47)
InChIKey
HAKOWBBJWUKGBS-UHFFFAOYSA-N
Compound name
N-ethyl-2,4,6,8-tetrakis(4-methoxyphenyl)-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.2767 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.28398 259.2
[M+Na]+ 674.26592 260.9
[M-H]- 650.26942 267.7
[M+NH4]+ 669.31052 256.7
[M+K]+ 690.23986 254.2
[M+H-H2O]+ 634.27396 244.6
[M+HCOO]- 696.27490 262.8
[M+CH3COO]- 710.29055 260.8
[M+Na-2H]- 672.25137 253.7
[M]+ 651.27615 260.7
[M]- 651.27725 260.7
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.