CID 16073581

Schembl1058761

Structural Information

Molecular Formula
C39H47N5O7S
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=C4C=C3)O)S(=O)(=O)C5=CC=C(C=C5)OC
InChI
InChI=1S/C39H47N5O7S/c1-26(2)22-42(52(49,50)32-19-17-31(51-5)18-20-32)24-35(45)34(21-28-11-7-6-8-12-28)41-38(47)37(27(3)4)44-25-36(46)43(39(44)48)23-30-16-15-29-13-9-10-14-33(29)40-30/h6-20,26-27,34-35,37,45H,21-25H2,1-5H3,(H,41,47)/t34-,35+,37-/m0/s1
InChIKey
FSEWUMWUTKUEIF-NIOPZXMRSA-N
Compound name
(2S)-2-[2,4-dioxo-3-(quinolin-2-ylmethyl)imidazolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

729.31964 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.32692 262.9
[M+Na]+ 752.30886 258.7
[M-H]- 728.31236 270.3
[M+NH4]+ 747.35346 256.4
[M+K]+ 768.28280 257.6
[M+H-H2O]+ 712.31690 252.0
[M+HCOO]- 774.31784 265.6
[M+CH3COO]- 788.33349 288.3
[M+Na-2H]- 750.29431 257.6
[M]+ 729.31909 267.8
[M]- 729.32019 267.8
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