CID 56603668

Gtpl8027

Structural Information

Molecular Formula
C29H39FN4O3S2
SMILES
CC(C)OC(=O)[C@H](CCSC)NC(=C)C1=C(C=CC(=C1)NC[C@@H]2CC[C@@H](N2)SC(=O)C3=CN=CC=C3)CCF
InChI
InChI=1S/C29H39FN4O3S2/c1-19(2)37-28(35)26(12-15-38-4)33-20(3)25-16-23(8-7-21(25)11-13-30)32-18-24-9-10-27(34-24)39-29(36)22-6-5-14-31-17-22/h5-8,14,16-17,19,24,26-27,32-34H,3,9-13,15,18H2,1-2,4H3/t24-,26-,27-/m0/s1
InChIKey
GIJNHMGFNKZBIR-URORMMCBSA-N
Compound name
propan-2-yl (2S)-2-[1-[2-(2-fluoroethyl)-5-[[(2S,5S)-5-(pyridine-3-carbonylsulfanyl)pyrrolidin-2-yl]methylamino]phenyl]ethenylamino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

574.24475 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.25203 229.2
[M+Na]+ 597.23397 233.0
[M+NH4]+ 592.27857 231.5
[M+K]+ 613.20791 226.9
[M-H]- 573.23747 230.0
[M+Na-2H]- 595.21942 231.2
[M]+ 574.24420 230.1
[M]- 574.24530 230.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.