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]+ 697.283646 258.6
[M+Na]+ 719.265588 257.4
[M-H]- 695.269094 267.5
[M+NH4]+ 714.310193 255.8
[M+K]+ 735.239528 254.7
[M+H-H2O]+ 679.273630 249.9
[M+HCOO]- 741.274571 264.6
[M+CH3COO]- 755.290221 278.6
[M+Na-2H]- 717.251036 253.9
[M]+ 696.27582142 266.8
[M]- 696.27691858 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