CID 11527495

Ibodutant

Structural Information

Molecular Formula
C37H48N4O4S
SMILES
CC1=CC2=C(C=C1)C=C(S2)C(=O)NC3(CCCC3)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)NCC5CCN(CC5)CC6CCOCC6
InChI
InChI=1S/C37H48N4O4S/c1-26-9-10-30-23-33(46-32(30)21-26)35(43)40-37(15-5-6-16-37)36(44)39-31(22-27-7-3-2-4-8-27)34(42)38-24-28-11-17-41(18-12-28)25-29-13-19-45-20-14-29/h2-4,7-10,21,23,28-29,31H,5-6,11-20,22,24-25H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t31-/m1/s1
InChIKey
YQYSVMKCMIUCHY-WJOKGBTCSA-N
Compound name
6-methyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

316
Patents

644.3396 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.34688 245.2
[M+Na]+ 667.32882 239.9
[M-H]- 643.33232 256.9
[M+NH4]+ 662.37342 247.2
[M+K]+ 683.30276 236.9
[M+H-H2O]+ 627.33686 235.7
[M+HCOO]- 689.33780 250.8
[M+CH3COO]- 703.35345 246.8
[M+Na-2H]- 665.31427 238.5
[M]+ 644.33905 239.7
[M]- 644.34015 239.7
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