CID 44221459

N-[3,5-bis(trifluoromethyl)phenyl]-n'-[(1s,2s)-2-[(11br)-3,5-dihydro-4h-dinaphth[2,1-c:1',2'-e]azepin-4-yl]cyclohexyl]urea

Structural Information

Molecular Formula
C37H31F6N3O
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)N3CC4=C(C5=CC=CC=C5C=C4)C6=C(C3)C=CC7=CC=CC=C76
InChI
InChI=1S/C37H31F6N3O/c38-36(39,40)26-17-27(37(41,42)43)19-28(18-26)44-35(47)45-31-11-5-6-12-32(31)46-20-24-15-13-22-7-1-3-9-29(22)33(24)34-25(21-46)16-14-23-8-2-4-10-30(23)34/h1-4,7-10,13-19,31-32H,5-6,11-12,20-21H2,(H2,44,45,47)/t31-,32-/m0/s1
InChIKey
BDXWHNAYVACKSW-ACHIHNKUSA-N
Compound name
1-[(1S,2S)-2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)cyclohexyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

647.2371 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.24438 249.7
[M+Na]+ 670.22632 255.3
[M-H]- 646.22982 253.5
[M+NH4]+ 665.27092 252.0
[M+K]+ 686.20026 249.7
[M+H-H2O]+ 630.23436 234.5
[M+HCOO]- 692.23530 252.3
[M+CH3COO]- 706.25095 251.4
[M+Na-2H]- 668.21177 250.6
[M]+ 647.23655 237.6
[M]- 647.23765 237.6
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