CID 5481266

Chembl566842

Structural Information

Molecular Formula
C66H86N4O10S2
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C66H86N4O10S2/c1-63(2,3)57(69-59(73)49(41-81(77,78)65(7,8)9)39-47-33-23-31-45-29-19-21-35-51(45)47)61(75)67-53(37-43-25-15-13-16-26-43)55(71)56(72)54(38-44-27-17-14-18-28-44)68-62(76)58(64(4,5)6)70-60(74)50(42-82(79,80)66(10,11)12)40-48-34-24-32-46-30-20-22-36-52(46)48/h13-36,49-50,53-58,71-72H,37-42H2,1-12H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t49-,50-,53+,54+,55-,56-,57-,58-/m1/s1
InChIKey
SOBDWGJBILHOOO-RSGJQRJLSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1158.5785 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.5858 293.1
[M+Na]+ 1181.5677 305.5
[M-H]- 1157.5712 305.6
[M+NH4]+ 1176.6123 301.8
[M+K]+ 1197.5417 287.1
[M+H-H2O]+ 1141.5758 270.9
[M+HCOO]- 1203.5767 302.0
[M+CH3COO]- 1217.5924 304.0
[M+Na-2H]- 1179.5532 328.8
[M]+ 1158.5780 351.5
[M]- 1158.5790 351.5
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.