CID 478367

(2s)-2-[(2s)-2-(acetylamino)-3-indol-3-ylpropanoylamino]-n-{(1s,2s,3s,4s)-2,3-dihydroxy-4-[(4-hydroxy(2-quinolyl))carbonylamino]-5-phenyl-1-benzylpentyl}-3-hydroxypropanamide

Structural Information

Molecular Formula
C44H46N6O8
SMILES
CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H]([C@H]([C@H](CC4=CC=CC=C4)NC(=O)C5=CC(=O)C6=CC=CC=C6N5)O)O
InChI
InChI=1S/C44H46N6O8/c1-26(52)46-36(22-29-24-45-32-18-10-8-16-30(29)32)42(56)50-38(25-51)44(58)49-35(21-28-14-6-3-7-15-28)41(55)40(54)34(20-27-12-4-2-5-13-27)48-43(57)37-23-39(53)31-17-9-11-19-33(31)47-37/h2-19,23-24,34-36,38,40-41,45,51,54-55H,20-22,25H2,1H3,(H,46,52)(H,47,53)(H,48,57)(H,49,58)(H,50,56)/t34-,35-,36-,38-,40-,41-/m0/s1
InChIKey
VEIUALURKHAQEK-XDHDCZGYSA-N
Compound name
N-[(2S,3S,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

786.3377 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.34498 256.5
[M+Na]+ 809.32692 262.5
[M-H]- 785.33042 260.1
[M+NH4]+ 804.37152 261.2
[M+K]+ 825.30086 256.4
[M+H-H2O]+ 769.33496 233.0
[M+HCOO]- 831.33590 262.1
[M+CH3COO]- 845.35155 265.1
[M+Na-2H]- 807.31237 280.1
[M]+ 786.33715 302.3
[M]- 786.33825 302.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.