CID 5481269

Chembl566849

Structural Information

Molecular Formula
C64H82N4O10S2
SMILES
CCC[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](CCC)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/C64H82N4O10S2/c1-9-23-53(65-59(71)49(41-79(75,76)63(3,4)5)39-47-33-21-31-45-29-17-19-35-51(45)47)61(73)67-55(37-43-25-13-11-14-26-43)57(69)58(70)56(38-44-27-15-12-16-28-44)68-62(74)54(24-10-2)66-60(72)50(42-80(77,78)64(6,7)8)40-48-34-22-32-46-30-18-20-36-52(46)48/h11-22,25-36,49-50,53-58,69-70H,9-10,23-24,37-42H2,1-8H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74)/t49-,50-,53+,54+,55+,56+,57-,58-/m1/s1
InChIKey
HTQXUANCQYWUAE-GUGFCMTPSA-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]pentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1130.5472 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.5545 300.8
[M+Na]+ 1153.5364 312.1
[M-H]- 1129.5399 312.3
[M+NH4]+ 1148.5810 309.1
[M+K]+ 1169.5104 295.3
[M+H-H2O]+ 1113.5445 278.5
[M+HCOO]- 1175.5454 309.1
[M+CH3COO]- 1189.5611 310.9
[M+Na-2H]- 1151.5219 335.4
[M]+ 1130.5467 359.8
[M]- 1130.5477 359.8
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.