CID 47470

Damme

Structural Information

Molecular Formula
C29H41N5O7S
SMILES
CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CCS(=O)C)CO)NC(=O)C(CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
InChIKey
HYZHONGSQNXMPH-UHFFFAOYSA-N
Compound name
2-amino-N-[1-[[2-[[1-[(1-hydroxy-4-methylsulfinylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

294
References

3
Patents

603.27264 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.27992 234.1
[M+Na]+ 626.26186 232.3
[M+NH4]+ 621.30646 260.0
[M+K]+ 642.23580 232.6
[M-H]- 602.26536 233.0
[M+Na-2H]- 624.24731 233.6
[M]+ 603.27209 232.6
[M]- 603.27319 232.6
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

No patent data available for this compound.