CID 91587464

Ns00073187

Structural Information

Molecular Formula
C35H49FN6O3
SMILES
CN1CCC[C@H]1CCNC(=O)C2=CN3C4CC5CCCCC5CC4OC6C3C(C2=O)CC(C6N7CC[C@@H](C7)C8=NC=CN=C8)F
InChI
InChI=1S/C35H49FN6O3/c1-40-13-4-7-24(40)8-10-39-35(44)26-20-42-29-15-21-5-2-3-6-22(21)16-30(29)45-34-31(42)25(33(26)43)17-27(36)32(34)41-14-9-23(19-41)28-18-37-11-12-38-28/h11-12,18,20-25,27,29-32,34H,2-10,13-17,19H2,1H3,(H,39,44)/t21?,22?,23-,24-,25?,27?,29?,30?,31?,32?,34?/m0/s1
InChIKey
KWRVLTHIADTPMO-YKEBWRSDSA-N
Compound name
15-fluoro-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-18-oxo-14-[(3S)-3-pyrazin-2-ylpyrrolidin-1-yl]-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicos-19-ene-19-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

620.385 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.39228 247.1
[M+Na]+ 643.37422 243.6
[M-H]- 619.37772 250.3
[M+NH4]+ 638.41882 245.9
[M+K]+ 659.34816 236.2
[M+H-H2O]+ 603.38226 231.2
[M+HCOO]- 665.38320 238.6
[M+CH3COO]- 679.39885 245.2
[M+Na-2H]- 641.35967 232.0
[M]+ 620.38445 233.4
[M]- 620.38555 233.4
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