CID 471376

Schembl29631502

Structural Information

Molecular Formula
C54H76N8O10
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)OC)NC(=O)C
InChI
InChI=1S/C54H76N8O10/c1-32(2)26-40(46(64)31-47(65)57-42(27-33(3)4)50(67)59-41(49(55)66)28-36-16-11-9-12-17-36)58-53(70)48(34(5)6)61-51(68)43(29-37-18-13-10-14-19-37)60-52(69)45-20-15-25-62(45)54(71)44(56-35(7)63)30-38-21-23-39(72-8)24-22-38/h9-14,16-19,21-24,32-34,40-46,48,64H,15,20,25-31H2,1-8H3,(H2,55,66)(H,56,63)(H,57,65)(H,58,70)(H,59,67)(H,60,69)(H,61,68)/t40-,41-,42-,43-,44-,45-,46-,48-/m0/s1
InChIKey
JEAKEHLQSIUSNA-SBFCBURCSA-N
Compound name
(2S)-1-[(2S)-2-acetamido-3-(4-methoxyphenyl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

996.5684 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.57568 316.5
[M+Na]+ 1019.5576 316.0
[M-H]- 995.56112 325.5
[M+NH4]+ 1014.6022 320.5
[M+K]+ 1035.5316 310.4
[M+H-H2O]+ 979.56566 289.8
[M+HCOO]- 1041.5666 319.7
[M+CH3COO]- 1055.5823 321.1
[M+Na-2H]- 1017.5431 353.4
[M]+ 996.56785 366.4
[M]- 996.56895 366.4
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