CID 16073583

Schembl1057528

Structural Information

Molecular Formula
C38H48N6O7S
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=NC4=CC=CC=C4N3C)O)S(=O)(=O)C5=CC=C(C=C5)OC
InChI
InChI=1S/C38H48N6O7S/c1-25(2)21-42(52(49,50)29-18-16-28(51-6)17-19-29)22-33(45)31(20-27-12-8-7-9-13-27)40-37(47)36(26(3)4)44-24-35(46)43(38(44)48)23-34-39-30-14-10-11-15-32(30)41(34)5/h7-19,25-26,31,33,36,45H,20-24H2,1-6H3,(H,40,47)/t31-,33+,36-/m0/s1
InChIKey
GZXNBSHRWQRIGD-ZYPDKHHRSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-[3-[(1-methylbenzimidazol-2-yl)methyl]-2,4-dioxoimidazolidin-1-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

732.3305 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.33778 264.1
[M+Na]+ 755.31972 261.8
[M-H]- 731.32322 272.7
[M+NH4]+ 750.36432 258.9
[M+K]+ 771.29366 261.1
[M+H-H2O]+ 715.32776 255.1
[M+HCOO]- 777.32870 268.4
[M+CH3COO]- 791.34435 288.2
[M+Na-2H]- 753.30517 257.0
[M]+ 732.32995 272.1
[M]- 732.33105 272.1
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