CID 508311

Schembl11988818

Structural Information

Molecular Formula
C31H48N4O5S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CCC(C)C)S(=O)(=O)C2=CC=CC=C2)O)NC(=O)CN(C)C
InChI
InChI=1S/C31H48N4O5S/c1-7-24(4)30(33-29(37)22-34(5)6)31(38)32-27(20-25-14-10-8-11-15-25)28(36)21-35(19-18-23(2)3)41(39,40)26-16-12-9-13-17-26/h8-17,23-24,27-28,30,36H,7,18-22H2,1-6H3,(H,32,38)(H,33,37)/t24?,27-,28+,30-/m0/s1
InChIKey
UXGYOYFYXAUALL-GQRNRLOLSA-N
Compound name
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

588.33453 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.34181 244.2
[M+Na]+ 611.32375 237.7
[M-H]- 587.32725 248.3
[M+NH4]+ 606.36835 245.2
[M+K]+ 627.29769 238.1
[M+H-H2O]+ 571.33179 233.4
[M+HCOO]- 633.33273 254.0
[M+CH3COO]- 647.34838 271.5
[M+Na-2H]- 609.30920 237.6
[M]+ 588.33398 248.3
[M]- 588.33508 248.3
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.