CID 58149464

1657002-22-6

Structural Information

Molecular Formula
C29H34FN5O4S
SMILES
CC(C)C[C@@H](C(=O)N1C[C@H]([C@@H]2[C@H]1C(=O)CO2)C#C)NC(=O)C3=CC=C(C=C3)C4=C(SC(=N4)N5CCN(CC5)C)F
InChI
InChI=1S/C29H34FN5O4S/c1-5-18-15-35(24-22(36)16-39-25(18)24)28(38)21(14-17(2)3)31-27(37)20-8-6-19(7-9-20)23-26(30)40-29(32-23)34-12-10-33(4)11-13-34/h1,6-9,17-18,21,24-25H,10-16H2,2-4H3,(H,31,37)/t18-,21+,24-,25-/m1/s1
InChIKey
HUMYXJUMFCJTGM-KWACHACRSA-N
Compound name
N-[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-[5-fluoro-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

567.23157 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.23885 226.2
[M+Na]+ 590.22079 232.3
[M+NH4]+ 585.26539 225.7
[M+K]+ 606.19473 228.9
[M-H]- 566.22429 220.3
[M+Na-2H]- 588.20624 222.9
[M]+ 567.23102 224.5
[M]- 567.23212 224.5
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