CID 23955877

87667-61-6

Structural Information

Molecular Formula
C23H28O12
SMILES
C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1
InChIKey
IUXOFSAPFXGQID-KLZCBZFCSA-N
Compound name
(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

496.15808 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.165356 208.0
[M+Na]+ 519.147298 209.9
[M-H]- 495.150804 211.6
[M+NH4]+ 514.191903 212.2
[M+K]+ 535.121238 211.9
[M+H-H2O]+ 479.155340 202.2
[M+HCOO]- 541.156281 211.4
[M+CH3COO]- 555.171931 231.5
[M+Na-2H]- 517.132746 204.4
[M]+ 496.15753142 208.3
[M]- 496.15862858 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.