CID 157010302

Glutamic acid betaine

Structural Information

Molecular Formula
C31H34O11
SMILES
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=C(C=C(C=C4)OC5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C31H34O11/c1-14(2)5-7-18-28-17(9-10-31(3,4)42-28)23(34)22-24(35)19(13-39-29(18)22)16-8-6-15(11-20(16)33)40-30-27(38)26(37)25(36)21(12-32)41-30/h5-6,8-11,13,21,25-27,30,32-34,36-38H,7,12H2,1-4H3/t21-,25-,26+,27-,30?/m0/s1
InChIKey
SMNRYOJOGLARRH-YYUPDQRMSA-N
Compound name
5-hydroxy-7-[2-hydroxy-4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.2101 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.21738 243.9
[M+Na]+ 605.19932 249.4
[M-H]- 581.20282 250.0
[M+NH4]+ 600.24392 243.3
[M+K]+ 621.17326 250.9
[M+H-H2O]+ 565.20736 233.4
[M+HCOO]- 627.20830 245.3
[M+CH3COO]- 641.22395 256.1
[M+Na-2H]- 603.18477 256.9
[M]+ 582.20955 248.6
[M]- 582.21065 248.6
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.