CID 503231

Schembl7384018

Structural Information

Molecular Formula
C40H49N5O7S
SMILES
C[C@H]([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)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C40H49N5O7S/c1-26(46)36(43-37(48)32-20-19-28-15-11-12-18-31(28)41-32)39(50)42-33(23-27-13-7-5-8-14-27)35(47)25-45-22-21-30(24-34(45)38(49)44-40(2,3)4)53(51,52)29-16-9-6-10-17-29/h5-20,26,30,33-36,46-47H,21-25H2,1-4H3,(H,42,50)(H,43,48)(H,44,49)/t26-,30-,33+,34+,35-,36+/m1/s1
InChIKey
RYDYWMLMAMWQEB-PALQLZNMSA-N
Compound name
N-[(2S,3R)-1-[[(2S,3R)-4-[(2S,4R)-4-(benzenesulfonyl)-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

743.33527 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.34255 254.7
[M+Na]+ 766.32449 246.4
[M-H]- 742.32799 258.4
[M+NH4]+ 761.36909 245.0
[M+K]+ 782.29843 245.8
[M+H-H2O]+ 726.33253 244.0
[M+HCOO]- 788.33347 253.0
[M+CH3COO]- 802.34912 287.6
[M+Na-2H]- 764.30994 255.4
[M]+ 743.33472 251.8
[M]- 743.33582 251.8
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