CID 15956712

Schembl1059252

Structural Information

Molecular Formula
C36H45N5O7S
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=CC=C3)O)S(=O)(=O)C4=CC=C(C=C4)/C=N/O
InChI
InChI=1S/C36H45N5O7S/c1-25(2)21-39(49(47,48)30-17-15-28(16-18-30)20-37-46)23-32(42)31(19-27-11-7-5-8-12-27)38-35(44)34(26(3)4)41-24-33(43)40(36(41)45)22-29-13-9-6-10-14-29/h5-18,20,25-26,31-32,34,42,46H,19,21-24H2,1-4H3,(H,38,44)/b37-20+/t31-,32+,34-/m0/s1
InChIKey
PPTZQBDJZIHDFM-SAKJNHFTSA-N
Compound name
(2S)-2-(3-benzyl-2,4-dioxoimidazolidin-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

12
Patents

691.30396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.31124 257.3
[M+Na]+ 714.29318 252.4
[M-H]- 690.29668 265.2
[M+NH4]+ 709.33778 252.5
[M+K]+ 730.26712 251.2
[M+H-H2O]+ 674.30122 246.5
[M+HCOO]- 736.30216 264.0
[M+CH3COO]- 750.31781 282.9
[M+Na-2H]- 712.27863 251.1
[M]+ 691.30341 260.3
[M]- 691.30451 260.3
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