CID 134815193

Wallichinane a

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@H](CC/C=C(\C)/C(=O)O)C1CC[C@@]2([C@@]1(CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI
InChI=1S/C30H48O4/c1-19(9-8-10-20(2)25(32)33)21-13-15-28(6)23-12-11-22-26(3,4)24(31)14-16-29(22,7)30(23,34)18-17-27(21,28)5/h10,19,21-23,34H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21?,22+,23+,27-,28+,29+,30-/m1/s1
InChIKey
TWLCDIRPOOJXTM-BQQHXULHSA-N
Compound name
(E,6R)-6-[(5R,8S,9R,10S,13R,14S)-9-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-2,5,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.35526 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 216.2
[M+Na]+ 495.34448 219.5
[M-H]- 471.34798 216.2
[M+NH4]+ 490.38908 237.1
[M+K]+ 511.31842 213.7
[M+H-H2O]+ 455.35252 212.3
[M+HCOO]- 517.35346 216.4
[M+CH3COO]- 531.36911 237.1
[M+Na-2H]- 493.32993 211.8
[M]+ 472.35471 211.3
[M]- 472.35581 211.3
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.