CID 146018064

Muraymycin d1

Structural Information

Molecular Formula
C38H63N11O16
SMILES
CC(C)C[C@@H](C(=O)NCCCN[C@@H]([C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)O[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)OC)C(=O)O)NC(=O)[C@H]([C@@H]4CCN=C(N4)N)NC(=O)N[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C38H63N11O16/c1-15(2)13-18(44-31(55)22(17-7-11-43-36(40)45-17)48-37(60)47-21(16(3)4)33(56)57)30(54)42-10-6-9-41-23(34(58)59)27(65-35-29(62-5)24(51)19(14-39)63-35)28-25(52)26(53)32(64-28)49-12-8-20(50)46-38(49)61/h8,12,15-19,21-29,32,35,41,51-53H,6-7,9-11,13-14,39H2,1-5H3,(H,42,54)(H,44,55)(H,56,57)(H,58,59)(H3,40,43,45)(H,46,50,61)(H2,47,48,60)/t17-,18-,19+,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,35-/m0/s1
InChIKey
PYDLGKOEXDWDIN-ZENDNQBQSA-N
Compound name
(2S)-2-[[(1S)-2-[[(2S)-1-[3-[[(1S,2S)-2-[(2S,3R,4R,5R)-5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-oxoethyl]carbamoylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

929.44543 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.45271 302.0
[M+Na]+ 952.43465 295.1
[M-H]- 928.43815 300.9
[M+NH4]+ 947.47925 300.7
[M+K]+ 968.40859 300.5
[M+H-H2O]+ 912.44269 281.8
[M+HCOO]- 974.44363 300.2
[M+CH3COO]- 988.45928 302.1
[M+Na-2H]- 950.42010 326.0
[M]+ 929.44488 320.7
[M]- 929.44598 320.7
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.