CID 5481262

(2s)-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-n-[(1s,2r,3r,4s)-4-[[(2s)-2-[[(2s)-2-(tert-butylsulfonylmethyl)-3-(1-naphthyl)propanoyl]amino]-3-methyl-butanoyl]amino]-2,3-dihydroxy-5-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methyl]pentyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C64H82N4O12S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)[C@H]([C@@H]([C@H](CC2=CC=C(C=C2)O)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/C64H82N4O12S2/c1-39(2)55(67-59(73)47(37-81(77,78)63(5,6)7)35-45-21-15-19-43-17-11-13-23-51(43)45)61(75)65-53(33-41-25-29-49(69)30-26-41)57(71)58(72)54(34-42-27-31-50(70)32-28-42)66-62(76)56(40(3)4)68-60(74)48(38-82(79,80)64(8,9)10)36-46-22-16-20-44-18-12-14-24-52(44)46/h11-32,39-40,47-48,53-58,69-72H,33-38H2,1-10H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t47-,48-,53+,54+,55+,56+,57-,58-/m1/s1
InChIKey
LOKUPUNRYAMDNE-PVLDSBLUSA-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]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-bis(4-hydroxyphenyl)hexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1162.5371 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.5444 303.1
[M+Na]+ 1185.5263 313.4
[M-H]- 1161.5298 316.1
[M+NH4]+ 1180.5709 311.4
[M+K]+ 1201.5003 296.9
[M+H-H2O]+ 1145.5344 280.7
[M+HCOO]- 1207.5353 311.3
[M+CH3COO]- 1221.5510 313.0
[M+Na-2H]- 1183.5118 340.2
[M]+ 1162.5366 362.2
[M]- 1162.5376 362.2
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.