CID 5481267

Chembl568365

Structural Information

Molecular Formula
C70H90N4O10S2
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N[C@@H](C3CCCCC3)C(=O)N[C@@H](CC4=CC=CC=C4)[C@H]([C@@H]([C@H](CC5=CC=CC=C5)NC(=O)[C@H](C6CCCCC6)NC(=O)[C@H](CC7=CC=CC8=CC=CC=C87)CS(=O)(=O)C(C)(C)C)O)O
InChI
InChI=1S/C70H90N4O10S2/c1-69(2,3)85(81,82)45-55(43-53-37-23-35-49-29-19-21-39-57(49)53)65(77)73-61(51-31-15-9-16-32-51)67(79)71-59(41-47-25-11-7-12-26-47)63(75)64(76)60(42-48-27-13-8-14-28-48)72-68(80)62(52-33-17-10-18-34-52)74-66(78)56(46-86(83,84)70(4,5)6)44-54-38-24-36-50-30-20-22-40-58(50)54/h7-8,11-14,19-30,35-40,51-52,55-56,59-64,75-76H,9-10,15-18,31-34,41-46H2,1-6H3,(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t55-,56-,59+,60+,61+,62+,63-,64-/m1/s1
InChIKey
PXXGBQDYXNAHFL-WKCUNSPISA-N
Compound name
(2S)-2-(tert-butylsulfonylmethyl)-N-[(1S)-2-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-2-cyclohexylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1210.6099 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.6172 312.5
[M+Na]+ 1233.5991 322.4
[M-H]- 1209.6026 323.1
[M+NH4]+ 1228.6437 319.9
[M+K]+ 1249.5731 307.9
[M+H-H2O]+ 1193.6072 288.1
[M+HCOO]- 1255.6081 319.7
[M+CH3COO]- 1269.6238 321.2
[M+Na-2H]- 1231.5846 346.5
[M]+ 1210.6094 368.4
[M]- 1210.6104 368.4
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

No patent data available for this compound.