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 231.5
[M+Na]+ 590.22079 236.7
[M-H]- 566.22429 235.4
[M+NH4]+ 585.26539 233.9
[M+K]+ 606.19473 230.0
[M+H-H2O]+ 550.22883 216.7
[M+HCOO]- 612.22977 229.6
[M+CH3COO]- 626.24542 233.8
[M+Na-2H]- 588.20624 216.3
[M]+ 567.23102 225.1
[M]- 567.23212 225.1
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