CID 16729460

(1e)-1-[[4-[2-(4-fluoro-1h-indol-3-yl)-2-oxo-acetyl]piperazin-1-yl]-phenyl-methylene]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea

Structural Information

Molecular Formula
C34H35BFN5O5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)/N=C(\C3=CC=CC=C3)/N4CCN(CC4)C(=O)C(=O)C5=CNC6=C5C(=CC=C6)F
InChI
InChI=1S/C34H35BFN5O5/c1-33(2)34(3,4)46-35(45-33)23-13-15-24(16-14-23)38-32(44)39-30(22-9-6-5-7-10-22)40-17-19-41(20-18-40)31(43)29(42)25-21-37-27-12-8-11-26(36)28(25)27/h5-16,21,37H,17-20H2,1-4H3,(H,38,44)/b39-30+
InChIKey
UGIKLOCIGZCKAM-DGTMVHHHSA-N
Compound name
(1E)-1-[[4-[2-(4-fluoro-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

623.27155 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.27883 244.3
[M+Na]+ 646.26077 247.3
[M-H]- 622.26427 256.9
[M+NH4]+ 641.30537 245.6
[M+K]+ 662.23471 244.8
[M+H-H2O]+ 606.26881 231.9
[M+HCOO]- 668.26975 253.5
[M+CH3COO]- 682.28540 248.5
[M+Na-2H]- 644.24622 238.2
[M]+ 623.27100 242.8
[M]- 623.27210 242.8
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