CID 135398682

O-phosphoviomycin(1+)

Structural Information

Molecular Formula
C25H44N13O13P
SMILES
C1[C@@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)COP(=O)(O)O)NC(=O)C[C@H](CCCN)N
InChI
InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1
InChIKey
KFNFRHMHJQINPB-GHXCTMGLSA-N
Compound name
[(2S,5S,8Z,11S,15S)-11-[(4R,6S)-2-amino-6-hydroxy-1,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-15-[[(3S)-3,6-diaminohexanoyl]amino]-5-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.29193 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.29921 256.4
[M+Na]+ 788.28115 252.2
[M-H]- 764.28465 241.8
[M+NH4]+ 783.32575 250.1
[M+K]+ 804.25509 241.8
[M+H-H2O]+ 748.28919 227.9
[M+HCOO]- 810.29013 251.1
[M+CH3COO]- 824.30578 254.4
[M+Na-2H]- 786.26660 264.6
[M]+ 765.29138 250.0
[M]- 765.29248 250.0
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.