CID 137308771

Sirpiglenastat

Structural Information

Molecular Formula
C22H27N5O5
SMILES
CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C
InChI
InChI=1S/C22H27N5O5/c1-13(2)32-22(31)19(9-8-16(29)12-25-23)27-21(30)20(26-14(3)28)10-15-11-24-18-7-5-4-6-17(15)18/h4-7,11-13,19-20,24H,8-10H2,1-3H3,(H,26,28)(H,27,30)/t19-,20-/m0/s1
InChIKey
LQNMCWOJACNQQM-PMACEKPBSA-N
Compound name
propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-diazo-5-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

57
Patents

441.20123 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.20851 205.2
[M+Na]+ 464.19045 204.6
[M-H]- 440.19395 207.3
[M+NH4]+ 459.23505 213.0
[M+K]+ 480.16439 198.1
[M+H-H2O]+ 424.19849 200.6
[M+HCOO]- 486.19943 225.5
[M+CH3COO]- 500.21508 230.7
[M+Na-2H]- 462.17590 205.0
[M]+ 441.20068 203.9
[M]- 441.20178 203.9
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.