CID 166625232

Chembl5095044

Structural Information

Molecular Formula
C25H28ClN5O5S2
SMILES
CC1=C(C=C(S1)C(=O)C2=CN=CN=C2N[C@@H]3CC[C@@H]([C@H]3O)COS(=O)(=O)N)[C@H]4C5=C(CCN4)C=CC(=C5)Cl
InChI
InChI=1S/C25H28ClN5O5S2/c1-13-17(22-18-8-16(26)4-2-14(18)6-7-29-22)9-21(37-13)24(33)19-10-28-12-30-25(19)31-20-5-3-15(23(20)32)11-36-38(27,34)35/h2,4,8-10,12,15,20,22-23,29,32H,3,5-7,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,20-,22+,23-/m1/s1
InChIKey
IAKPXYFFBURVCV-JWDANJKUSA-N
Compound name
[(1R,2R,3R)-3-[[5-[4-[(1R)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

577.122 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.12928 225.5
[M+Na]+ 600.11122 230.5
[M-H]- 576.11472 232.4
[M+NH4]+ 595.15582 229.4
[M+K]+ 616.08516 223.8
[M+H-H2O]+ 560.11926 220.1
[M+HCOO]- 622.12020 224.4
[M+CH3COO]- 636.13585 230.1
[M+Na-2H]- 598.09667 222.4
[M]+ 577.12145 227.4
[M]- 577.12255 227.4
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.