CID 484656

Chembl369462

Structural Information

Molecular Formula
C43H71N7O12
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)CNC(=O)CCCOC1=NC(=CC=C1)OCCCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChI
InChI=1S/C43H71N7O12/c1-26(2)20-30(40(55)48-32(22-28(5)6)42(57)59-9)46-36(53)24-44-34(51)14-12-18-61-38-16-11-17-39(50-38)62-19-13-15-35(52)45-25-37(54)47-31(21-27(3)4)41(56)49-33(23-29(7)8)43(58)60-10/h11,16-17,26-33H,12-15,18-25H2,1-10H3,(H,44,51)(H,45,52)(H,46,53)(H,47,54)(H,48,55)(H,49,56)/t30-,31-,32-,33-/m0/s1
InChIKey
PKVKDLAQJJNPSK-YRCZKMHPSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[2-[4-[6-[4-[[2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutoxy]pyridin-2-yl]oxybutanoylamino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

877.51605 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.52333 290.6
[M+Na]+ 900.50527 287.5
[M-H]- 876.50877 295.2
[M+NH4]+ 895.54987 292.2
[M+K]+ 916.47921 277.8
[M+H-H2O]+ 860.51331 268.4
[M+HCOO]- 922.51425 292.4
[M+CH3COO]- 936.52990 325.8
[M+Na-2H]- 898.49072 326.3
[M]+ 877.51550 327.4
[M]- 877.51660 327.4
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.