CID 466210

N-[1-[[(1s,2r,3r,4s)-1-benzyl-2,3-dihydroxy-4-[[2-(1h-indole-2-carbonylamino)-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]-1h-indole-2-carboxamide

Structural Information

Molecular Formula
C46H52N6O6
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C3=CC4=CC=CC=C4N3)O)O)NC(=O)C5=CC6=CC=CC=C6N5
InChI
InChI=1S/C46H52N6O6/c1-27(2)39(51-43(55)37-25-31-19-11-13-21-33(31)47-37)45(57)49-35(23-29-15-7-5-8-16-29)41(53)42(54)36(24-30-17-9-6-10-18-30)50-46(58)40(28(3)4)52-44(56)38-26-32-20-12-14-22-34(32)48-38/h5-22,25-28,35-36,39-42,47-48,53-54H,23-24H2,1-4H3,(H,49,57)(H,50,58)(H,51,55)(H,52,56)/t35-,36-,39?,40?,41+,42+/m0/s1
InChIKey
JMEJHSVHJMSHQZ-MPZJSRFHSA-N
Compound name
N-[1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

784.39484 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.40212 259.8
[M+Na]+ 807.38406 267.3
[M-H]- 783.38756 266.3
[M+NH4]+ 802.42866 266.1
[M+K]+ 823.35800 263.2
[M+H-H2O]+ 767.39210 236.1
[M+HCOO]- 829.39304 266.7
[M+CH3COO]- 843.40869 269.5
[M+Na-2H]- 805.36951 282.2
[M]+ 784.39429 312.3
[M]- 784.39539 312.3
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.