CID 15956729

Schembl1056911

Structural Information

Molecular Formula
C36H48N6O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)N2CCN(C2=O)CC3=CN=CC=C3)O)S(=O)(=O)C4=CC=C(C=C4)/C=N/O
InChI
InChI=1S/C36H48N6O6S/c1-26(2)23-41(49(47,48)30-15-13-28(14-16-30)22-38-46)25-32(43)31(20-27-10-7-6-8-11-27)39-34(44)33(36(3,4)5)42-19-18-40(35(42)45)24-29-12-9-17-37-21-29/h6-17,21-22,26,31-33,43,46H,18-20,23-25H2,1-5H3,(H,39,44)/b38-22+/t31-,32+,33+/m0/s1
InChIKey
DNCMRDLJKZCOQY-JNZPKDMWSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

692.33563 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.34291 256.0
[M+Na]+ 715.32485 251.1
[M-H]- 691.32835 262.9
[M+NH4]+ 710.36945 250.3
[M+K]+ 731.29879 249.4
[M+H-H2O]+ 675.33289 245.2
[M+HCOO]- 737.33383 260.8
[M+CH3COO]- 751.34948 281.2
[M+Na-2H]- 713.31030 253.2
[M]+ 692.33508 258.3
[M]- 692.33618 258.3
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