CID 23930389

Trachelosperogenin a1

Structural Information

Molecular Formula
C36H56O12
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H]([C@]5(C)C(=O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21?,22?,23-,24+,25-,26-,27+,28+,31-,32-,33-,34-,35-,36+/m1/s1
InChIKey
YXSQSVWHKZZWDD-GDSLHKPESA-N
Compound name
(2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

680.3772 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.38448 255.7
[M+Na]+ 703.36642 258.9
[M-H]- 679.36992 251.4
[M+NH4]+ 698.41102 255.9
[M+K]+ 719.34036 247.4
[M+H-H2O]+ 663.37446 244.3
[M+HCOO]- 725.37540 257.6
[M+CH3COO]- 739.39105 261.2
[M+Na-2H]- 701.35187 277.7
[M]+ 680.37665 260.4
[M]- 680.37775 260.4
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.