CID 455756

Rpi-856 a, h-1, h-2 deriv.

Structural Information

Molecular Formula
C43H63N7O13
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)NC(=O)C(C2=CC(=CC(=C2)O)O)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C43H63N7O13/c1-20(2)14-29(46-41(60)35(50-38(57)32(44)21(3)4)25-16-26(51)18-27(52)17-25)37(56)45-28(15-24-12-10-9-11-13-24)36(55)42(61)49-34(23(7)8)40(59)48-33(22(5)6)39(58)47-30(43(62)63)19-31(53)54/h9-13,16-18,20-23,28-30,32-36,51-52,55H,14-15,19,44H2,1-8H3,(H,45,56)(H,46,60)(H,47,58)(H,48,59)(H,49,61)(H,50,57)(H,53,54)(H,62,63)/t28-,29-,30-,32-,33-,34-,35?,36?/m0/s1
InChIKey
CUYCJNSKSNKASI-VPLNIMTJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

885.44836 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.45564 295.9
[M+Na]+ 908.43758 291.6
[M-H]- 884.44108 305.2
[M+NH4]+ 903.48218 298.6
[M+K]+ 924.41152 286.6
[M+H-H2O]+ 868.44562 271.4
[M+HCOO]- 930.44656 298.4
[M+CH3COO]- 944.46221 300.3
[M+Na-2H]- 906.42303 337.6
[M]+ 885.44781 338.0
[M]- 885.44891 338.0
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.