CID 17754164

(4-hydroxymaltosephenyl)glycine

Structural Information

Molecular Formula
C20H29NO13
SMILES
C1=CC(=CC=C1[C@@H](C(=O)O)N)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C20H29NO13/c21-11(18(29)30)7-1-3-8(4-2-7)31-20-17(15(27)13(25)10(6-23)33-20)34-19-16(28)14(26)12(24)9(5-22)32-19/h1-4,9-17,19-20,22-28H,5-6,21H2,(H,29,30)/t9-,10-,11+,12-,13-,14+,15+,16+,17+,19-,20+/m1/s1
InChIKey
PHPOPZGUOBMSPZ-QHJSCRBTSA-N
Compound name
(2S)-2-amino-2-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.16388 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.171156 215.8
[M+Na]+ 514.153098 216.9
[M-H]- 490.156604 210.2
[M+NH4]+ 509.197703 216.0
[M+K]+ 530.127038 215.4
[M+H-H2O]+ 474.161140 204.6
[M+HCOO]- 536.162081 218.3
[M+CH3COO]- 550.177731 234.2
[M+Na-2H]- 512.138546 240.2
[M]+ 491.16333142 222.0
[M]- 491.16442858 222.0
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.