CID 484659

Chembl369273

Structural Information

Molecular Formula
C47H79N7O12
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCOC1=NC(=CC=C1)OCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C47H79N7O12/c1-26(2)24-32(42(57)53-40(30(9)10)46(61)63-13)48-44(59)38(28(5)6)50-34(55)18-16-22-65-36-20-15-21-37(52-36)66-23-17-19-35(56)51-39(29(7)8)45(60)49-33(25-27(3)4)43(58)54-41(31(11)12)47(62)64-14/h15,20-21,26-33,38-41H,16-19,22-25H2,1-14H3,(H,48,59)(H,49,60)(H,50,55)(H,51,56)(H,53,57)(H,54,58)/t32-,33-,38-,39-,40-,41-/m0/s1
InChIKey
VFTQKZQAASARMU-FKSBZZDOSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[6-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]pyridin-2-yl]oxybutanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

933.5787 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.58598 302.4
[M+Na]+ 956.56792 298.8
[M-H]- 932.57142 310.1
[M+NH4]+ 951.61252 304.8
[M+K]+ 972.54186 287.8
[M+H-H2O]+ 916.57596 279.5
[M+HCOO]- 978.57690 304.6
[M+CH3COO]- 992.59255 335.6
[M+Na-2H]- 954.55337 341.0
[M]+ 933.57815 345.1
[M]- 933.57925 345.1
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.