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]+ 492.17116 215.8
[M+Na]+ 514.15310 216.9
[M-H]- 490.15660 210.2
[M+NH4]+ 509.19770 216.0
[M+K]+ 530.12704 215.4
[M+H-H2O]+ 474.16114 204.6
[M+HCOO]- 536.16208 218.3
[M+CH3COO]- 550.17773 234.2
[M+Na-2H]- 512.13855 240.2
[M]+ 491.16333 222.0
[M]- 491.16443 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.