CID 14630624

Pelargonidin 3-rhamnoside

Structural Information

Molecular Formula
C21H21O9
SMILES
CC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1
InChIKey
RFOBAKWGJRIIMU-UHFFFAOYSA-O
Compound name
2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.11856 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.125836 199.7
[M+Na]+ 440.107778 205.9
[M-H]- 416.111284 205.3
[M+NH4]+ 435.152383 203.9
[M+K]+ 456.081718 199.2
[M+H-H2O]+ 400.115820 193.2
[M+HCOO]- 462.116761 208.0
[M+CH3COO]- 476.132411 210.8
[M+Na-2H]- 438.093226 202.4
[M]+ 417.11801142 199.3
[M]- 417.11910858 199.3
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.