CID 118705174

Corchoriside b

Structural Information

Molecular Formula
C29H42O8
SMILES
CC1[C@@H](C(C([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC=C3C2)O)C6=CC(=O)OC6)C)C)O)O)O
InChI
InChI=1S/C29H42O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h4,12,15,18-21,23-26,31-34H,5-11,13-14H2,1-3H3/t15?,18-,19+,20-,21+,23-,24?,25?,26+,27-,28+,29-/m0/s1
InChIKey
VEESGYSTEQKVJL-KVKKDTSVSA-N
Compound name
3-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.28796 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.29524 221.7
[M+Na]+ 541.27718 224.7
[M-H]- 517.28068 227.8
[M+NH4]+ 536.32178 234.5
[M+K]+ 557.25112 222.0
[M+H-H2O]+ 501.28522 216.9
[M+HCOO]- 563.28616 219.7
[M+CH3COO]- 577.30181 226.3
[M+Na-2H]- 539.26263 216.4
[M]+ 518.28741 216.2
[M]- 518.28851 216.2
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.