CID 5311451

Sr 142948a

Structural Information

Molecular Formula
C39H51N5O6
SMILES
CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OC
InChI
InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
InChIKey
LWULHXVBLMWCHO-UHFFFAOYSA-N
Compound name
2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

66
References

151
Patents

685.3839 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.39118 251.5
[M+Na]+ 708.37312 256.6
[M+NH4]+ 703.41772 256.6
[M+K]+ 724.34706 252.3
[M-H]- 684.37662 252.5
[M+Na-2H]- 706.35857 247.8
[M]+ 685.38335 252.1
[M]- 685.38445 252.1
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