CID 5481264

Chembl566839

Structural Information

Molecular Formula
C68H90N4O14S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=C(C=C(C=C1)OC)OC)[C@H]([C@@H]([C@H](CC2=C(C=C(C=C2)OC)OC)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/C68H90N4O14S2/c1-41(2)59(71-63(75)49(39-87(79,80)67(5,6)7)33-45-25-19-23-43-21-15-17-27-53(43)45)65(77)69-55(35-47-29-31-51(83-11)37-57(47)85-13)61(73)62(74)56(36-48-30-32-52(84-12)38-58(48)86-14)70-66(78)60(42(3)4)72-64(76)50(40-88(81,82)68(8,9)10)34-46-26-20-24-44-22-16-18-28-54(44)46/h15-32,37-38,41-42,49-50,55-56,59-62,73-74H,33-36,39-40H2,1-14H3,(H,69,77)(H,70,78)(H,71,75)(H,72,76)/t49-,50-,55+,56+,59+,60+,61-,62-/m1/s1
InChIKey
UJYOCSACOUQPFA-QIKLSGAWSA-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]-1,6-bis(2,4-dimethoxyphenyl)-3,4-dihydroxyhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

1250.5895 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.5968 317.1
[M+Na]+ 1273.5787 327.4
[M-H]- 1249.5822 330.8
[M+NH4]+ 1268.6233 325.4
[M+K]+ 1289.5527 308.9
[M+H-H2O]+ 1233.5868 295.5
[M+HCOO]- 1295.5877 325.0
[M+CH3COO]- 1309.6034 326.5
[M+Na-2H]- 1271.5642 355.1
[M]+ 1250.5890 374.7
[M]- 1250.5900 374.7
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

patents stripe