CID 508288

Schembl11988966

Structural Information

Molecular Formula
C31H48N4O5S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)CN(C)C)O)S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C31H48N4O5S/c1-23(2)18-19-35(41(39,40)25-16-12-9-13-17-25)21-27(36)26(20-24-14-10-8-11-15-24)32-30(38)29(31(3,4)5)33-28(37)22-34(6)7/h8-17,23,26-27,29,36H,18-22H2,1-7H3,(H,32,38)(H,33,37)/t26-,27+,29+/m0/s1
InChIKey
XDXINUVSCSATEU-YIKNKFAXSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

588.33453 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.34181 241.6
[M+Na]+ 611.32375 235.8
[M-H]- 587.32725 245.9
[M+NH4]+ 606.36835 242.9
[M+K]+ 627.29769 236.3
[M+H-H2O]+ 571.33179 231.4
[M+HCOO]- 633.33273 251.0
[M+CH3COO]- 647.34838 270.4
[M+Na-2H]- 609.30920 237.7
[M]+ 588.33398 245.7
[M]- 588.33508 245.7
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.