CID 471934

(2s)-n-[(1s,2r,3r,4s)-1-benzyl-4-[[(2s)-1-[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]-1-[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C64H78N4O10S2
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)[C@H]([C@@H]([C@H](CC5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC7=CC=CC8=CC=CC=C87)CS(=O)(=O)C(C)(C)C)O)O
InChI
InChI=1S/C64H78N4O10S2/c1-63(2,3)79(75,76)41-49(39-47-29-17-27-45-25-13-15-31-51(45)47)61(73)67-35-19-33-55(67)59(71)65-53(37-43-21-9-7-10-22-43)57(69)58(70)54(38-44-23-11-8-12-24-44)66-60(72)56-34-20-36-68(56)62(74)50(42-80(77,78)64(4,5)6)40-48-30-18-28-46-26-14-16-32-52(46)48/h7-18,21-32,49-50,53-58,69-70H,19-20,33-42H2,1-6H3,(H,65,71)(H,66,72)/t49-,50-,53+,54+,55+,56+,57-,58-/m1/s1
InChIKey
YQRBCBLEQAPWBC-GUGFCMTPSA-N
Compound name
(2S)-1-[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]-N-[(2S,3R,4R,5S)-5-[[(2S)-1-[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1126.516 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1127.5233 288.9
[M+Na]+ 1149.5052 302.0
[M-H]- 1125.5087 298.7
[M+NH4]+ 1144.5498 296.9
[M+K]+ 1165.4792 288.6
[M+H-H2O]+ 1109.5133 265.9
[M+HCOO]- 1171.5142 297.1
[M+CH3COO]- 1185.5299 299.2
[M+Na-2H]- 1147.4907 309.4
[M]+ 1126.5155 341.4
[M]- 1126.5165 341.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.