CID 5481265

Chembl566620

Structural Information

Molecular Formula
C66H86N4O10S2
SMILES
CCC(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)CC)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/c1-11-43(3)57(69-61(73)51(41-81(77,78)65(5,6)7)39-49-33-23-31-47-29-19-21-35-53(47)49)63(75)67-55(37-45-25-15-13-16-26-45)59(71)60(72)56(38-46-27-17-14-18-28-46)68-64(76)58(44(4)12-2)70-62(74)52(42-82(79,80)66(8,9)10)40-50-34-24-32-48-30-20-22-36-54(48)50/h13-36,43-44,51-52,55-60,71-72H,11-12,37-42H2,1-10H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t43?,44?,51-,52-,55+,56+,57+,58+,59-,60-/m1/s1
InChIKey
JVAMRDSFPDHJST-PKWNADQRSA-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-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
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 301.3
[M+Na]+ 1181.5677 312.3
[M-H]- 1157.5712 314.2
[M+NH4]+ 1176.6123 309.9
[M+K]+ 1197.5417 295.0
[M+H-H2O]+ 1141.5758 278.7
[M+HCOO]- 1203.5767 309.9
[M+CH3COO]- 1217.5924 311.7
[M+Na-2H]- 1179.5532 338.0
[M]+ 1158.5780 363.4
[M]- 1158.5790 363.4
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