CID 24763747

1003922-03-9

Structural Information

Molecular Formula
C22H44N4OS
SMILES
CCCN(CCC)[C@@H]1CCCC[C@H]1NC(=S)N[C@H](C(=O)NC(C)C)C(C)(C)C
InChI
InChI=1S/C22H44N4OS/c1-8-14-26(15-9-2)18-13-11-10-12-17(18)24-21(28)25-19(22(5,6)7)20(27)23-16(3)4/h16-19H,8-15H2,1-7H3,(H,23,27)(H2,24,25,28)/t17-,18-,19-/m1/s1
InChIKey
XULQYZJFCNMXTM-GUDVDZBRSA-N
Compound name
(2S)-2-[[(1R,2R)-2-(dipropylamino)cyclohexyl]carbamothioylamino]-3,3-dimethyl-N-propan-2-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.32358 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.33086 206.7
[M+Na]+ 435.31280 202.9
[M-H]- 411.31630 208.2
[M+NH4]+ 430.35740 216.7
[M+K]+ 451.28674 201.2
[M+H-H2O]+ 395.32084 198.2
[M+HCOO]- 457.32178 216.4
[M+CH3COO]- 471.33743 241.1
[M+Na-2H]- 433.29825 200.0
[M]+ 412.32303 204.4
[M]- 412.32413 204.4
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

No patent data available for this compound.