CID 5481271

Chembl568589

Structural Information

Molecular Formula
C62H78N4O12S2
SMILES
CC([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)O)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)O
InChI
InChI=1S/C62H78N4O12S2/c1-39(67)53(65-57(71)47(37-79(75,76)61(3,4)5)35-45-29-19-27-43-25-15-17-31-49(43)45)59(73)63-51(33-41-21-11-9-12-22-41)55(69)56(70)52(34-42-23-13-10-14-24-42)64-60(74)54(40(2)68)66-58(72)48(38-80(77,78)62(6,7)8)36-46-30-20-28-44-26-16-18-32-50(44)46/h9-32,39-40,47-48,51-56,67-70H,33-38H2,1-8H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)/t39?,40?,47-,48-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKey
GGOAKCVNIHNGKZ-LFMLPYNYSA-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-hydroxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1134.5057 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1135.5130 296.7
[M+Na]+ 1157.4949 306.5
[M-H]- 1133.4984 309.1
[M+NH4]+ 1152.5395 304.7
[M+K]+ 1173.4689 290.9
[M+H-H2O]+ 1117.5030 273.8
[M+HCOO]- 1179.5039 304.7
[M+CH3COO]- 1193.5196 306.6
[M+Na-2H]- 1155.4804 332.6
[M]+ 1134.5052 355.3
[M]- 1134.5062 355.3
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.