CID 137331934

Viridominic acid a

Structural Information

Molecular Formula
C33H48O9
SMILES
C[C@@H]1[C@@H](CC[C@]2([C@H]1[C@H]([C@@H]([C@]3([C@H]2C(=O)C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)O)OC(=O)C)C)O
InChI
InChI=1S/C33H48O9/c1-16(2)10-9-11-20(30(39)40)25-21-14-23(37)28-31(6)13-12-22(36)17(3)26(31)27(42-19(5)35)29(38)33(28,8)32(21,7)15-24(25)41-18(4)34/h10,17,21-22,24,26-29,36,38H,9,11-15H2,1-8H3,(H,39,40)/b25-20-/t17-,21+,22-,24+,26-,27-,28+,29+,31+,32+,33-/m1/s1
InChIKey
RYSOWAXDKQQGFZ-WDPSPDSKSA-N
Compound name
(2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10S,13R,14S,16S)-6,16-diacetyloxy-3,7-dihydroxy-4,8,10,14-tetramethyl-11-oxo-1,2,3,4,5,6,7,9,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.32983 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.33711 231.7
[M+Na]+ 611.31905 233.0
[M-H]- 587.32255 230.0
[M+NH4]+ 606.36365 243.5
[M+K]+ 627.29299 230.8
[M+H-H2O]+ 571.32709 230.7
[M+HCOO]- 633.32803 228.4
[M+CH3COO]- 647.34368 259.7
[M+Na-2H]- 609.30450 222.8
[M]+ 588.32928 230.9
[M]- 588.33038 230.9
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.