CID 134815194

Wallichinane b

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@H](/C=C/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/C30H46O4/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/h8-10,19,21-23,34H,11-18H2,1-7H3,(H,32,33)/b9-8+,20-10+/t19-,21?,22+,23+,27-,28+,29+,30-/m1/s1
InChIKey
DVFUFRUNRYYIIQ-BIKNQUGJSA-N
Compound name
(2E,4E,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-methylhepta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.3396 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 215.0
[M+Na]+ 493.32882 218.7
[M-H]- 469.33232 215.1
[M+NH4]+ 488.37342 235.9
[M+K]+ 509.30276 212.3
[M+H-H2O]+ 453.33686 211.2
[M+HCOO]- 515.33780 215.4
[M+CH3COO]- 529.35345 235.9
[M+Na-2H]- 491.31427 210.7
[M]+ 470.33905 209.3
[M]- 470.34015 209.3
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.