CID 139036291

Amicoumacin a 2-phosphate

Structural Information

Molecular Formula
C20H30N3O10P
SMILES
CC(C)C[C@@H]([C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)[C@H]([C@H]([C@H](CC(=O)N)N)O)OP(=O)(O)O
InChI
InChI=1S/C20H30N3O10P/c1-9(2)6-12(14-7-10-4-3-5-13(24)16(10)20(28)32-14)23-19(27)18(33-34(29,30)31)17(26)11(21)8-15(22)25/h3-5,9,11-12,14,17-18,24,26H,6-8,21H2,1-2H3,(H2,22,25)(H,23,27)(H2,29,30,31)/t11-,12-,14-,17-,18-/m0/s1
InChIKey
HOJHDNFGPGIISV-YKRRISCLSA-N
Compound name
[(2S,3S,4S)-4,6-diamino-3-hydroxy-1-[[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]amino]-1,6-dioxohexan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.16687 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.17415 212.0
[M+Na]+ 526.15609 212.8
[M-H]- 502.15959 211.7
[M+NH4]+ 521.20069 194.6
[M+K]+ 542.13003 213.1
[M+H-H2O]+ 486.16413 202.5
[M+HCOO]- 548.16507 215.7
[M+CH3COO]- 562.18072 246.8
[M+Na-2H]- 524.14154 238.1
[M]+ 503.16632 230.6
[M]- 503.16742 230.6
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.