CID 137332023

Viridominic acid c

Structural Information

Molecular Formula
C33H50O9
SMILES
C[C@@H]1[C@@H](CC[C@]2([C@H]1[C@H]([C@@H]([C@]3([C@H]2[C@H](C[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/C33H50O9/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/h10,17,21-24,26-29,36-38H,9,11-15H2,1-8H3,(H,39,40)/b25-20-/t17-,21+,22-,23+,24+,26-,27-,28+,29+,31+,32+,33-/m1/s1
InChIKey
YAAGRHRHYOHRES-SLTPBDFMSA-N
Compound name
(2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10S,11S,13R,14S,16S)-6,16-diacetyloxy-3,7,11-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.34546 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.35274 234.6
[M+Na]+ 613.33468 235.3
[M-H]- 589.33818 231.6
[M+NH4]+ 608.37928 245.8
[M+K]+ 629.30862 233.1
[M+H-H2O]+ 573.34272 234.0
[M+HCOO]- 635.34366 229.6
[M+CH3COO]- 649.35931 258.5
[M+Na-2H]- 611.32013 225.3
[M]+ 590.34491 232.9
[M]- 590.34601 232.9
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.