CID 471930

Chembl567500

Structural Information

Molecular Formula
C62H76N6O12S2
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H]([C@@H]([C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)CS(=O)(=O)C(C)(C)C)O)O
InChI
InChI=1S/C62H76N6O12S2/c1-61(2,3)81(77,78)37-45(33-43-27-17-25-41-23-13-15-29-47(41)43)57(73)67-51(35-53(63)69)59(75)65-49(31-39-19-9-7-10-20-39)55(71)56(72)50(32-40-21-11-8-12-22-40)66-60(76)52(36-54(64)70)68-58(74)46(38-82(79,80)62(4,5)6)34-44-28-18-26-42-24-14-16-30-48(42)44/h7-30,45-46,49-52,55-56,71-72H,31-38H2,1-6H3,(H2,63,69)(H2,64,70)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t45-,46-,49+,50+,51+,52+,55-,56-/m1/s1
InChIKey
IKUCUCLGOWUNPK-UJRGGTNVSA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-5-[[(2S)-4-amino-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-4-oxobutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1160.4962 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.5035 306.0
[M+Na]+ 1183.4854 314.5
[M-H]- 1159.4889 318.1
[M+NH4]+ 1178.5300 313.7
[M+K]+ 1199.4594 301.2
[M+H-H2O]+ 1143.4935 282.6
[M+HCOO]- 1205.4944 313.3
[M+CH3COO]- 1219.5101 314.9
[M+Na-2H]- 1181.4709 344.2
[M]+ 1160.4957 364.7
[M]- 1160.4967 364.7
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

No patent data available for this compound.