CID 5481268

Chembl569671

Structural Information

Molecular Formula
C68H86N4O10S2
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N[C@@H](C3CCCC3)C(=O)N[C@@H](CC4=CC=CC=C4)[C@H]([C@@H]([C@H](CC5=CC=CC=C5)NC(=O)[C@H](C6CCCC6)NC(=O)[C@H](CC7=CC=CC8=CC=CC=C87)CS(=O)(=O)C(C)(C)C)O)O
InChI
InChI=1S/C68H86N4O10S2/c1-67(2,3)83(79,80)43-53(41-51-35-21-33-47-27-17-19-37-55(47)51)63(75)71-59(49-29-13-14-30-49)65(77)69-57(39-45-23-9-7-10-24-45)61(73)62(74)58(40-46-25-11-8-12-26-46)70-66(78)60(50-31-15-16-32-50)72-64(76)54(44-84(81,82)68(4,5)6)42-52-36-22-34-48-28-18-20-38-56(48)52/h7-12,17-28,33-38,49-50,53-54,57-62,73-74H,13-16,29-32,39-44H2,1-6H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t53-,54-,57+,58+,59+,60+,61-,62-/m1/s1
InChIKey
BOOMNSQLGHOWKR-DZDDRFLMSA-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-cyclopentylacetyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-3-naphthalen-1-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1182.5785 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1183.5858 308.0
[M+Na]+ 1205.5677 319.9
[M-H]- 1181.5712 321.2
[M+NH4]+ 1200.6123 317.0
[M+K]+ 1221.5417 310.9
[M+H-H2O]+ 1165.5758 284.1
[M+HCOO]- 1227.5767 316.6
[M+CH3COO]- 1241.5924 318.1
[M+Na-2H]- 1203.5532 337.0
[M]+ 1182.5780 366.1
[M]- 1182.5790 366.1
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.