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

literature stripe

Patent stripe

patents stripe