CID 118628567

Subasumstat

Structural Information

Molecular Formula
C25H28ClN5O5S2
SMILES
CC1=C(C=C(S1)C(=O)C2=CN=CN=C2N[C@@H]3C[C@@H]([C@H](C3)O)COS(=O)(=O)N)[C@H]4C5=C(CCN4)C=CC(=C5)Cl
InChI
InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,17-,21+,23+/m1/s1
InChIKey
LXRZVMYMQHNYJB-UNXOBOICSA-N
Compound name
[(1R,2S,4R)-4-[[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
3
Annotation Hits

6
References

46063
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 224.6
[M+Na]+ 600.11122 232.7
[M+NH4]+ 595.15582 228.5
[M+K]+ 616.08516 228.7
[M-H]- 576.11472 228.3
[M+Na-2H]- 598.09667 228.5
[M]+ 577.12145 227.5
[M]- 577.12255 227.5
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