CID 5276325

Schembl6749818

Structural Information

Molecular Formula
C28H28ClN3O4S
SMILES
CN1C=C(C(=O)C2=C1SC(=C2)CN3CCOC[C@@H]3[C@@H](C4=CC=CC=C4)O)C(=O)NCC5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H28ClN3O4S/c1-31-16-23(27(35)30-14-18-7-9-20(29)10-8-18)26(34)22-13-21(37-28(22)31)15-32-11-12-36-17-24(32)25(33)19-5-3-2-4-6-19/h2-10,13,16,24-25,33H,11-12,14-15,17H2,1H3,(H,30,35)/t24-,25-/m1/s1
InChIKey
SKINFMMPGRAZBS-JWQCQUIFSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-[(R)-hydroxy(phenyl)methyl]morpholin-4-yl]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

537.1489 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.15618 226.0
[M+Na]+ 560.13812 232.4
[M-H]- 536.14162 236.3
[M+NH4]+ 555.18272 230.1
[M+K]+ 576.11206 226.0
[M+H-H2O]+ 520.14616 216.2
[M+HCOO]- 582.14710 231.7
[M+CH3COO]- 596.16275 232.3
[M+Na-2H]- 558.12357 222.6
[M]+ 537.14835 230.8
[M]- 537.14945 230.8
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

patents stripe