CID 3072291

141389-01-7

Structural Information

Molecular Formula
C23H22N2O3S
SMILES
COC[C@H]1CCCN1C(=O)C2=C3C4=C(CN3C(=O)C(=C2)C5=CC=CC=C5)C=CS4
InChI
InChI=1S/C23H22N2O3S/c1-28-14-17-8-5-10-24(17)23(27)19-12-18(15-6-3-2-4-7-15)22(26)25-13-16-9-11-29-21(16)20(19)25/h2-4,6-7,9,11-12,17H,5,8,10,13-14H2,1H3/t17-/m1/s1
InChIKey
YJWHORHKXURDHA-QGZVFWFLSA-N
Compound name
9-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-phenyl-4H-thieno[2,3-a]indolizin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

406.1351 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.14238 199.0
[M+Na]+ 429.12432 208.3
[M-H]- 405.12782 209.7
[M+NH4]+ 424.16892 215.4
[M+K]+ 445.09826 203.3
[M+H-H2O]+ 389.13236 192.9
[M+HCOO]- 451.13330 213.8
[M+CH3COO]- 465.14895 209.5
[M+Na-2H]- 427.10977 193.0
[M]+ 406.13455 204.3
[M]- 406.13565 204.3
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