CID 15956713

Schembl1058368

Structural Information

Molecular Formula
C35H44N6O7S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CC(=O)N(C2=O)CC3=CC=NC=C3)O)S(=O)(=O)C4=CC=C(C=C4)/C=N/O
InChI
InChI=1S/C35H44N6O7S/c1-24(2)20-39(49(47,48)29-12-10-27(11-13-29)19-37-46)22-31(42)30(18-26-8-6-5-7-9-26)38-34(44)33(25(3)4)41-23-32(43)40(35(41)45)21-28-14-16-36-17-15-28/h5-17,19,24-25,30-31,33,42,46H,18,20-23H2,1-4H3,(H,38,44)/b37-19+/t30-,31+,33-/m0/s1
InChIKey
JKUJLMUHZNDELC-TUOFOOBYSA-N
Compound name
(2S)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

692.2992 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.30648 254.7
[M+Na]+ 715.28842 250.2
[M-H]- 691.29192 261.8
[M+NH4]+ 710.33302 248.7
[M+K]+ 731.26236 248.9
[M+H-H2O]+ 675.29646 243.7
[M+HCOO]- 737.29740 260.6
[M+CH3COO]- 751.31305 282.6
[M+Na-2H]- 713.27387 249.5
[M]+ 692.29865 257.8
[M]- 692.29975 257.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe