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

literature stripe

Patent stripe

patents stripe