CID 118705174

Corchoroside 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
2
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]+ 519.295236 221.7
[M+Na]+ 541.277178 224.7
[M-H]- 517.280684 227.8
[M+NH4]+ 536.321783 234.5
[M+K]+ 557.251118 222.0
[M+H-H2O]+ 501.285220 216.9
[M+HCOO]- 563.286161 219.7
[M+CH3COO]- 577.301811 226.3
[M+Na-2H]- 539.262626 216.4
[M]+ 518.28741142 216.2
[M]- 518.28850858 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.