CID 11987802

Schembl1056294

Structural Information

Molecular Formula
C34H44N6O6S2
SMILES
CC1=NC(=CS1)CN2C=CN(C2=O)[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CN(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)/C=N/O)O
InChI
InChI=1S/C34H44N6O6S2/c1-23(2)19-39(48(45,46)29-13-11-27(12-14-29)18-35-44)21-31(41)30(17-26-9-7-6-8-10-26)37-33(42)32(24(3)4)40-16-15-38(34(40)43)20-28-22-47-25(5)36-28/h6-16,18,22-24,30-32,41,44H,17,19-21H2,1-5H3,(H,37,42)/b35-18+/t30-,31+,32-/m0/s1
InChIKey
BSEQRECUSMERAV-KKWNBLJUSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazol-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

696.27637 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.28365 258.6
[M+Na]+ 719.26559 257.4
[M-H]- 695.26909 267.5
[M+NH4]+ 714.31019 255.8
[M+K]+ 735.23953 254.7
[M+H-H2O]+ 679.27363 249.9
[M+HCOO]- 741.27457 264.6
[M+CH3COO]- 755.29022 278.6
[M+Na-2H]- 717.25104 253.9
[M]+ 696.27582 266.8
[M]- 696.27692 266.8
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