CID 15947913

N-{(1s,2r)-1-benzyl-3-[(cyclopropylmethyl)(2-furylsulfonyl)amino]-2-hydroxypropyl}-n'-methylsuccinamide

Structural Information

Molecular Formula
C23H31N3O6S
SMILES
CNC(=O)CCC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC2CC2)S(=O)(=O)C3=CC=CO3)O
InChI
InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
InChIKey
IKOPFHKAECNGQI-VQTJNVASSA-N
Compound name
N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

477.19336 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.20064 200.5
[M+Na]+ 500.18258 201.1
[M-H]- 476.18608 209.6
[M+NH4]+ 495.22718 202.6
[M+K]+ 516.15652 199.1
[M+H-H2O]+ 460.19062 192.8
[M+HCOO]- 522.19156 215.7
[M+CH3COO]- 536.20721 239.8
[M+Na-2H]- 498.16803 200.4
[M]+ 477.19281 207.4
[M]- 477.19391 207.4
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

No patent data available for this compound.