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

1
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

patents stripe