CID 74977043

Delphinidin 3-lathyroside 5-(6-acetylglucoside)

Structural Information

Molecular Formula
C34H41O22
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC(=CC3=[O+]C(=C(C=C23)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(CO5)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
InChI
InChI=1S/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,39,41)/p+1
InChIKey
BPKSCEYQFADAOR-UHFFFAOYSA-O
Compound name
[6-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7-hydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

801.2089 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.21618 264.0
[M+Na]+ 824.19812 268.5
[M-H]- 800.20162 260.9
[M+NH4]+ 819.24272 266.9
[M+K]+ 840.17206 265.5
[M+H-H2O]+ 784.20616 262.1
[M+HCOO]- 846.20710 268.1
[M+CH3COO]- 860.22275 271.3
[M+Na-2H]- 822.18357 292.5
[M]+ 801.20835 284.6
[M]- 801.20945 284.6
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.