CID 56599309

Bis-triazole derivative 10

Structural Information

Molecular Formula
C33H35N11O4S
SMILES
C1[C@H](C(=O)N[C@@H](CC2=CN(CC3=CC=CC(=C3)CN4C=C1N=N4)N=N2)C(=O)NCC5=CC=C(C=C5)C(=N)N)NS(=O)(=O)CC6=CC=CC=C6
InChI
InChI=1S/C33H35N11O4S/c34-31(35)26-11-9-22(10-12-26)16-36-32(45)29-14-27-19-43(41-38-27)17-24-7-4-8-25(13-24)18-44-20-28(39-42-44)15-30(33(46)37-29)40-49(47,48)21-23-5-2-1-3-6-23/h1-13,19-20,29-30,40H,14-18,21H2,(H3,34,35)(H,36,45)(H,37,46)/t29-,30+/m0/s1
InChIKey
BKSCOHJNKDJECO-XZWHSSHBSA-N
Compound name
(8S,11R)-11-(benzylsulfonylamino)-N-[(4-carbamimidoylphenyl)methyl]-10-oxo-3,4,5,9,14,15,16-heptazatetracyclo[16.3.1.13,6.113,16]tetracosa-1(21),4,6(24),13(23),14,18(22),19-heptaene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

681.2594 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.26668 248.3
[M+Na]+ 704.24862 257.7
[M-H]- 680.25212 239.2
[M+NH4]+ 699.29322 249.1
[M+K]+ 720.22256 243.9
[M+H-H2O]+ 664.25666 219.8
[M+HCOO]- 726.25760 250.2
[M+CH3COO]- 740.27325 253.5
[M+Na-2H]- 702.23407 244.3
[M]+ 681.25885 276.6
[M]- 681.25995 276.6
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

patents stripe