CID 90659340

Pelargonidin 3-o-beta-d-p-coumaroylglucoside

Structural Information

Molecular Formula
C30H26O12
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30-32,34,36-38H,14H2/b10-3+/t24-,26-,27+,28-,30-/m1/s1
InChIKey
CKTUEGXAYUQFCF-OTDDKLKWSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-oxochromen-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

578.14246 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.149736 233.8
[M+Na]+ 601.131678 237.2
[M-H]- 577.135184 241.3
[M+NH4]+ 596.176283 230.4
[M+K]+ 617.105618 237.9
[M+H-H2O]+ 561.139720 221.6
[M+HCOO]- 623.140661 240.0
[M+CH3COO]- 637.156311 249.4
[M+Na-2H]- 599.117126 230.8
[M]+ 578.14191142 236.4
[M]- 578.14300858 236.4
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.