CID 3073576

150064-14-5

Structural Information

Molecular Formula
C20H25N5O3S
SMILES
CC1=CC2=C(C(=O)N1C)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NC=CS4
InChI
InChI=1S/C20H25N5O3S/c1-14-13-15-16(18(27)22(14)2)19(28)25(17(15)26)7-4-3-6-23-8-10-24(11-9-23)20-21-5-12-29-20/h5,12-13H,3-4,6-11H2,1-2H3
InChIKey
QYCIEXMLMQWAIB-UHFFFAOYSA-N
Compound name
5,6-dimethyl-2-[4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butyl]pyrrolo[3,4-c]pyridine-1,3,4-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.16782 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17510 202.0
[M+Na]+ 438.15704 211.6
[M-H]- 414.16054 207.1
[M+NH4]+ 433.20164 211.4
[M+K]+ 454.13098 205.2
[M+H-H2O]+ 398.16508 192.9
[M+HCOO]- 460.16602 211.2
[M+CH3COO]- 474.18167 210.2
[M+Na-2H]- 436.14249 194.6
[M]+ 415.16727 205.4
[M]- 415.16837 205.4
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.