CID 180289

Ym-17e

Structural Information

Molecular Formula
C40H56N6O2
SMILES
CN(C)C1=CC=C(C=C1)NC(=O)N(CC2=CC(=CC=C2)CN(C3CCCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCCC5
InChI
InChI=1S/C40H56N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48)
InChIKey
LZQSLXDZJBXHRS-UHFFFAOYSA-N
Compound name
1-cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

99
Patents

652.4465 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.45378 267.5
[M+Na]+ 675.43572 269.1
[M+NH4]+ 670.48032 269.8
[M+K]+ 691.40966 263.9
[M-H]- 651.43922 275.3
[M+Na-2H]- 673.42117 270.7
[M]+ 652.44595 269.6
[M]- 652.44705 269.6
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