CID 168007667

6-o-phospho-mdp

Structural Information

Molecular Formula
C19H33N4O14P
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)COP(=O)(O)O)O
InChI
InChI=1S/C19H33N4O14P/c1-7(17(29)23-10(16(20)28)4-5-12(25)26)21-18(30)8(2)36-15-13(22-9(3)24)19(31)37-11(14(15)27)6-35-38(32,33)34/h7-8,10-11,13-15,19,27,31H,4-6H2,1-3H3,(H2,20,28)(H,21,30)(H,22,24)(H,23,29)(H,25,26)(H2,32,33,34)/t7-,8+,10+,11+,13+,14+,15+,19?/m0/s1
InChIKey
BUFVUXUWHKVIRE-QAQREVAFSA-N
Compound name
(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.1731 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.18038 217.6
[M+Na]+ 595.16232 215.2
[M-H]- 571.16582 217.9
[M+NH4]+ 590.20692 218.2
[M+K]+ 611.13626 213.4
[M+H-H2O]+ 555.17036 202.6
[M+HCOO]- 617.17130 220.3
[M+CH3COO]- 631.18695 260.8
[M+Na-2H]- 593.14777 247.3
[M]+ 572.17255 230.3
[M]- 572.17365 230.3
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.