CID 474843

Chembl2046984

Structural Information

Molecular Formula
C54H66N8O8
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=CNC4=CC=CC=C43)NC(=O)C)O)O)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)C
InChI
InChI=1S/C54H66N8O8/c1-31(2)47(61-51(67)45(57-33(5)63)27-37-29-55-41-23-15-13-21-39(37)41)53(69)59-43(25-35-17-9-7-10-18-35)49(65)50(66)44(26-36-19-11-8-12-20-36)60-54(70)48(32(3)4)62-52(68)46(58-34(6)64)28-38-30-56-42-24-16-14-22-40(38)42/h7-24,29-32,43-50,55-56,65-66H,25-28H2,1-6H3,(H,57,63)(H,58,64)(H,59,69)(H,60,70)(H,61,67)(H,62,68)/t43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
FUNNHNZTLBREES-COQAPAFSSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3S,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)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

3
References

0
Patents

954.50037 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.50765 293.0
[M+Na]+ 977.48959 297.4
[M-H]- 953.49309 301.7
[M+NH4]+ 972.53419 298.9
[M+K]+ 993.46353 294.1
[M+H-H2O]+ 937.49763 267.3
[M+HCOO]- 999.49857 298.5
[M+CH3COO]- 1013.5142 300.4
[M+Na-2H]- 975.47504 321.4
[M]+ 954.49982 350.0
[M]- 954.50092 350.0
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.