CID 471918

Chembl569573

Structural Information

Molecular Formula
C66H86N4O10S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)[C@H]([C@@H]([C@H](CCC2=CC=CC=C2)NC(=O)[C@H](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/c1-43(2)57(69-61(73)51(41-81(77,78)65(5,6)7)39-49-31-21-29-47-27-17-19-33-53(47)49)63(75)67-55(37-35-45-23-13-11-14-24-45)59(71)60(72)56(38-36-46-25-15-12-16-26-46)68-64(76)58(44(3)4)70-62(74)52(42-82(79,80)66(8,9)10)40-50-32-22-30-48-28-18-20-34-54(48)50/h11-34,43-44,51-52,55-60,71-72H,35-42H2,1-10H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t51-,52-,55+,56+,57+,58+,59-,60-/m1/s1
InChIKey
WYRXSOXXXWKZMV-JPKBUWEGSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(3S,4R,5R,6S)-6-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-4,5-dihydroxy-1,8-diphenyloctan-3-yl]-3-methylbutanamide
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 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