CID 56841097

Strogoside

Structural Information

Molecular Formula
C29H40O12
SMILES
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@]34[C@@H]5[C@@H](CC[C@@]3(C2)O)[C@]6(CC[C@@H]([C@]6(C[C@H]5OC4=O)C)C7=CC(=O)OC7)O)O)O)O)O
InChI
InChI=1S/C29H40O12/c1-12-21(32)22(33)23(34)24(39-12)40-14-8-18(30)29-20-16(3-5-27(29,36)9-14)28(37)6-4-15(13-7-19(31)38-11-13)26(28,2)10-17(20)41-25(29)35/h7,12,14-18,20-24,30,32-34,36-37H,3-6,8-11H2,1-2H3/t12-,14-,15+,16+,17+,18+,20+,21+,22+,23+,24-,26+,27-,28-,29+/m0/s1
InChIKey
KQFJYBQSUBTVMD-YRBXTFEBSA-N
Compound name
(1R,4R,6R,7R,10S,11R,14S,16S,18R,19S)-10,14,18-trihydroxy-6-methyl-7-(5-oxo-2H-furan-3-yl)-16-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxapentacyclo[9.7.1.01,14.04,19.06,10]nonadecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

580.25195 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.25923 237.5
[M+Na]+ 603.24117 239.0
[M-H]- 579.24467 234.5
[M+NH4]+ 598.28577 238.2
[M+K]+ 619.21511 246.0
[M+H-H2O]+ 563.24921 230.2
[M+HCOO]- 625.25015 240.1
[M+CH3COO]- 639.26580 244.0
[M+Na-2H]- 601.22662 248.5
[M]+ 580.25140 235.7
[M]- 580.25250 235.7
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

patents stripe