CID 471923

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

Structural Information

Molecular Formula
C58H86N4O10S2
SMILES
CCCC[C@@H]([C@H]([C@@H]([C@H](CCCC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC2=CC=CC=C21)CS(=O)(=O)C(C)(C)C)O)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
InChI
InChI=1S/C58H86N4O10S2/c1-13-15-31-47(59-55(67)49(37(3)4)61-53(65)43(35-73(69,70)57(7,8)9)33-41-27-21-25-39-23-17-19-29-45(39)41)51(63)52(64)48(32-16-14-2)60-56(68)50(38(5)6)62-54(66)44(36-74(71,72)58(10,11)12)34-42-28-22-26-40-24-18-20-30-46(40)42/h17-30,37-38,43-44,47-52,63-64H,13-16,31-36H2,1-12H3,(H,59,67)(H,60,68)(H,61,65)(H,62,66)/t43-,44-,47+,48+,49+,50+,51-,52-/m1/s1
InChIKey
AJDICFVGNWOKEF-RZFHRRQCSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(5S,6R,7R,8S)-8-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylbutanoyl]amino]-6,7-dihydroxydodecan-5-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1062.5785 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5858 286.9
[M+Na]+ 1085.5677 295.8
[M-H]- 1061.5712 298.1
[M+NH4]+ 1080.6123 294.4
[M+K]+ 1101.5417 279.3
[M+H-H2O]+ 1045.5758 266.5
[M+HCOO]- 1107.5767 294.8
[M+CH3COO]- 1121.5924 340.0
[M+Na-2H]- 1083.5532 324.4
[M]+ 1062.5780 343.2
[M]- 1062.5790 343.2
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.