CID 155937516

Ven

Structural Information

Molecular Formula
C27H27N5O4S2
SMILES
CC1=C(SC(=N1)NC2=NC(=CC=C2)N3CC=CC3=O)C4=CC5=C(C(=C4)S(=O)(=O)C)C(=O)N(C5)[C@@H](C)C6CC6
InChI
InChI=1S/C27H27N5O4S2/c1-15-25(37-27(28-15)30-21-6-4-7-22(29-21)31-11-5-8-23(31)33)18-12-19-14-32(16(2)17-9-10-17)26(34)24(19)20(13-18)38(3,35)36/h4-8,12-13,16-17H,9-11,14H2,1-3H3,(H,28,29,30)/t16-/m0/s1
InChIKey
NKZHNCRTQQHXCD-INIZCTEOSA-N
Compound name
2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(5-oxo-2H-pyrrol-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.15045 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.15773 225.0
[M+Na]+ 572.13967 235.3
[M-H]- 548.14317 237.9
[M+NH4]+ 567.18427 227.8
[M+K]+ 588.11361 227.6
[M+H-H2O]+ 532.14771 221.3
[M+HCOO]- 594.14865 233.2
[M+CH3COO]- 608.16430 232.2
[M+Na-2H]- 570.12512 218.1
[M]+ 549.14990 233.2
[M]- 549.15100 233.2
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.