CID 471922

Chembl565766

Structural Information

Molecular Formula
C64H84N6O10S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC1=CC=NC=C1)[C@H]([C@@H]([C@H](CCC2=CC=NC=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/C64H84N6O10S2/c1-41(2)55(69-59(73)49(39-81(77,78)63(5,6)7)37-47-21-15-19-45-17-11-13-23-51(45)47)61(75)67-53(27-25-43-29-33-65-34-30-43)57(71)58(72)54(28-26-44-31-35-66-36-32-44)68-62(76)56(42(3)4)70-60(74)50(40-82(79,80)64(8,9)10)38-48-22-16-20-46-18-12-14-24-52(46)48/h11-24,29-36,41-42,49-50,53-58,71-72H,25-28,37-40H2,1-10H3,(H,67,75)(H,68,76)(H,69,73)(H,70,74)/t49-,50-,53+,54+,55+,56+,57-,58-/m1/s1
InChIKey
WXRJJQYBYCSETB-GUGFCMTPSA-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-dipyridin-4-yloctan-3-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1160.5691 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.5764 296.8
[M+Na]+ 1183.5583 307.0
[M-H]- 1159.5618 306.5
[M+NH4]+ 1178.6029 304.1
[M+K]+ 1199.5323 288.0
[M+H-H2O]+ 1143.5664 273.5
[M+HCOO]- 1205.5673 304.2
[M+CH3COO]- 1219.5830 306.0
[M+Na-2H]- 1181.5438 328.9
[M]+ 1160.5686 356.6
[M]- 1160.5696 356.6
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.