CID 503179

Schembl7389946

Structural Information

Molecular Formula
C39H52N4O7S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)S(=O)(=O)C3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C39H52N4O7S/c1-27(2)35(41-38(47)50-26-29-17-11-7-12-18-29)37(46)40-32(23-28-15-9-6-10-16-28)34(44)25-43-22-21-31(24-33(43)36(45)42-39(3,4)5)51(48,49)30-19-13-8-14-20-30/h6-20,27,31-35,44H,21-26H2,1-5H3,(H,40,46)(H,41,47)(H,42,45)/t31-,32+,33+,34-,35+/m1/s1
InChIKey
RPZIEDJBCWBZDM-NVCPMKERSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-4-(benzenesulfonyl)-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

720.35565 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.36293 258.8
[M+Na]+ 743.34487 250.0
[M-H]- 719.34837 264.0
[M+NH4]+ 738.38947 251.2
[M+K]+ 759.31881 249.5
[M+H-H2O]+ 703.35291 247.6
[M+HCOO]- 765.35385 260.6
[M+CH3COO]- 779.36950 284.0
[M+Na-2H]- 741.33032 255.8
[M]+ 720.35510 257.4
[M]- 720.35620 257.4
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.