CID 514026

Schembl2781330

Structural Information

Molecular Formula
C39H48N4O7S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3)O)OC)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C39H48N4O7S/c1-27(2)25-43(51(48,49)33-20-18-31(40)19-21-33)32(26-44)16-10-11-23-41-39(47)37(42-38(46)30-17-22-34(45)35(24-30)50-3)36(28-12-6-4-7-13-28)29-14-8-5-9-15-29/h4-9,12-15,17-22,24,27,32,36-37,44-45H,10-11,16,23,25-26,40H2,1-3H3,(H,41,47)(H,42,46)/t32-,37-/m0/s1
InChIKey
WQQGWSHSBOBISV-OCZFFWILSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

716.32434 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.33162 264.0
[M+Na]+ 739.31356 256.9
[M-H]- 715.31706 270.8
[M+NH4]+ 734.35816 257.3
[M+K]+ 755.28750 256.2
[M+H-H2O]+ 699.32160 251.5
[M+HCOO]- 761.32254 272.2
[M+CH3COO]- 775.33819 288.4
[M+Na-2H]- 737.29901 259.8
[M]+ 716.32379 265.8
[M]- 716.32489 265.8
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

No patent data available for this compound.