CID 514032

Schembl2780689

Structural Information

Molecular Formula
C38H47N5O5S
SMILES
CC1=NC=C(C=C1)C(=O)N[C@@H](C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C38H47N5O5S/c1-27(2)25-43(49(47,48)34-21-19-32(39)20-22-34)33(26-44)16-10-11-23-40-38(46)36(42-37(45)31-18-17-28(3)41-24-31)35(29-12-6-4-7-13-29)30-14-8-5-9-15-30/h4-9,12-15,17-22,24,27,33,35-36,44H,10-11,16,23,25-26,39H2,1-3H3,(H,40,46)(H,42,45)/t33-,36-/m0/s1
InChIKey
YUOMCRCBTBNCCS-JUKUECOXSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-6-methylpyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

247
Patents

685.3298 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.33708 258.0
[M+Na]+ 708.31902 252.0
[M-H]- 684.32252 265.2
[M+NH4]+ 703.36362 252.1
[M+K]+ 724.29296 249.3
[M+H-H2O]+ 668.32706 245.2
[M+HCOO]- 730.32800 266.7
[M+CH3COO]- 744.34365 284.2
[M+Na-2H]- 706.30447 255.0
[M]+ 685.32925 258.7
[M]- 685.33035 258.7
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.