CID 137331848

Viridominic acid b

Structural Information

Molecular Formula
C33H48O10
SMILES
C[C@@H]1[C@@H](CC[C@]2([C@H]1[C@H]([C@@H]([C@]3([C@H]2C(=O)[C@@H]([C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C)O)OC(=O)C)C)O
InChI
InChI=1S/C33H48O10/c1-15(2)10-9-11-19(30(40)41)22-21(42-17(4)34)14-32(7)24(22)25(37)26(38)28-31(6)13-12-20(36)16(3)23(31)27(43-18(5)35)29(39)33(28,32)8/h10,16,20-21,23-25,27-29,36-37,39H,9,11-14H2,1-8H3,(H,40,41)/b22-19+/t16-,20-,21+,23-,24-,25-,27-,28+,29+,31+,32+,33-/m1/s1
InChIKey
AFEQECZZRLKRBI-SOPPMZJISA-N
Compound name
(2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10S,12R,13R,14S,16S)-6,16-diacetyloxy-3,7,12-trihydroxy-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

604.32477 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.33205 232.8
[M+Na]+ 627.31399 234.1
[M-H]- 603.31749 230.0
[M+NH4]+ 622.35859 243.4
[M+K]+ 643.28793 232.6
[M+H-H2O]+ 587.32203 232.7
[M+HCOO]- 649.32297 228.1
[M+CH3COO]- 663.33862 261.9
[M+Na-2H]- 625.29944 224.0
[M]+ 604.32422 232.4
[M]- 604.32532 232.4
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.