CID 471943

Chembl568951

Structural Information

Molecular Formula
C58H82N4O12S2
SMILES
CC(C)[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](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)OC)CS(=O)(=O)C(C)(C)C)O)O)NC(=O)[C@H](CC4=CC=C(C=C4)OC)CS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C58H82N4O12S2/c1-37(2)49(61-53(65)43(35-75(69,70)57(5,6)7)31-41-23-27-45(73-11)28-24-41)55(67)59-47(33-39-19-15-13-16-20-39)51(63)52(64)48(34-40-21-17-14-18-22-40)60-56(68)50(38(3)4)62-54(66)44(36-76(71,72)58(8,9)10)32-42-25-29-46(74-12)30-26-42/h13-30,37-38,43-44,47-52,63-64H,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
ULLAIBNJTWNIHR-RZFHRRQCSA-N
Compound name
(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1090.5371 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.5444 290.5
[M+Na]+ 1113.5263 299.4
[M-H]- 1089.5298 302.8
[M+NH4]+ 1108.5709 298.1
[M+K]+ 1129.5003 282.1
[M+H-H2O]+ 1073.5344 268.1
[M+HCOO]- 1135.5353 298.3
[M+CH3COO]- 1149.5510 340.5
[M+Na-2H]- 1111.5118 328.9
[M]+ 1090.5366 345.6
[M]- 1090.5376 345.6
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.