CID 453038

Anhydro-trityl-imidazoyl-thiocarbonyl-t

Structural Information

Molecular Formula
C33H28N4O5S
SMILES
CC1=CN2[C@H]3C([C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)OC(=S)N7C=CN=C7)OC2=NC1=O
InChI
InChI=1S/C33H28N4O5S/c1-22-19-37-30-28(41-31(37)35-29(22)38)27(42-32(43)36-18-17-34-21-36)26(40-30)20-39-33(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-19,21,26-28,30H,20H2,1H3/t26-,27-,28?,30-/m1/s1
InChIKey
UWCSOULKJRMOJX-ZZYOZKBCSA-N
Compound name
O-[(2R,4R,5R)-11-methyl-10-oxo-4-(trityloxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] imidazole-1-carbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.17804 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.18532 234.1
[M+Na]+ 615.16726 241.1
[M-H]- 591.17076 249.2
[M+NH4]+ 610.21186 236.3
[M+K]+ 631.14120 238.4
[M+H-H2O]+ 575.17530 226.3
[M+HCOO]- 637.17624 242.6
[M+CH3COO]- 651.19189 240.8
[M+Na-2H]- 613.15271 229.0
[M]+ 592.17749 240.6
[M]- 592.17859 240.6
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.