CID 171853615

Hrs-4642

Structural Information

Molecular Formula
C34H35F3N6O3
SMILES
CCC1=C(C=CC2=CC(=CC(=C21)C3=C(C4=C5C(=NC(=N4)OC[C@@]67CCCN6C[C@@H](C7)F)N8C[C@H]9CC[C@@H]([C@H]8COC5=N3)N9)F)O)F
InChI
InChI=1S/C34H35F3N6O3/c1-2-21-23(36)6-4-17-10-20(44)11-22(26(17)21)29-28(37)30-27-31(43-14-19-5-7-24(38-19)25(43)15-45-32(27)39-29)41-33(40-30)46-16-34-8-3-9-42(34)13-18(35)12-34/h4,6,10-11,18-19,24-25,38,44H,2-3,5,7-9,12-16H2,1H3/t18-,19-,24+,25-,34+/m1/s1
InChIKey
XLWBILUNGOIIFR-OWBPVYLJSA-N
Compound name
5-ethyl-6-fluoro-4-[(4R,7S,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]naphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

632.2723 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.27958 239.4
[M+Na]+ 655.26152 248.4
[M-H]- 631.26502 242.8
[M+NH4]+ 650.30612 244.3
[M+K]+ 671.23546 239.6
[M+H-H2O]+ 615.26956 224.4
[M+HCOO]- 677.27050 235.7
[M+CH3COO]- 691.28615 241.7
[M+Na-2H]- 653.24697 229.7
[M]+ 632.27175 235.7
[M]- 632.27285 235.7
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

patents stripe