CID 503189

Schembl7384780

Structural Information

Molecular Formula
C42H52N4O4S
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)SC3=CC=CC=C3)O)NC(=O)C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C42H52N4O4S/c1-28(2)38(44-39(48)32-21-20-30-16-12-13-17-31(30)25-32)41(50)43-35(24-29-14-8-6-9-15-29)37(47)27-46-23-22-34(51-33-18-10-7-11-19-33)26-36(46)40(49)45-42(3,4)5/h6-21,25,28,34-38,47H,22-24,26-27H2,1-5H3,(H,43,50)(H,44,48)(H,45,49)/t34-,35+,36+,37-,38+/m1/s1
InChIKey
KKRODDLLWSZXFJ-LDVAZLSXSA-N
Compound name
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-4-phenylsulfanylpiperidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

708.3709 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.37818 259.8
[M+Na]+ 731.36012 251.7
[M-H]- 707.36362 265.2
[M+NH4]+ 726.40472 253.9
[M+K]+ 747.33406 248.4
[M+H-H2O]+ 691.36816 248.1
[M+HCOO]- 753.36910 260.6
[M+CH3COO]- 767.38475 286.1
[M+Na-2H]- 729.34557 255.3
[M]+ 708.37035 256.4
[M]- 708.37145 256.4
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

patents stripe