CID 134815325

Wallichinane e

Structural Information

Molecular Formula
C31H46O3
SMILES
C[C@H](/C=C/C=C(\C)/C(=O)OC)C1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C31H46O3/c1-20(10-9-11-21(2)27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h9-11,15,20,22,24-25H,12-14,16-19H2,1-8H3/b10-9+,21-11+/t20-,22?,24-,25+,29-,30-,31+/m1/s1
InChIKey
OSDNSQRTDAYBCK-DCGAGCDSSA-N
Compound name
methyl (2E,4E,6R)-2-methyl-6-[(5R,8S,10S,13R,14S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hepta-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.3447 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.351976 216.0
[M+Na]+ 489.333918 219.8
[M-H]- 465.337424 218.9
[M+NH4]+ 484.378523 236.8
[M+K]+ 505.307858 213.5
[M+H-H2O]+ 449.341960 210.3
[M+HCOO]- 511.342901 220.4
[M+CH3COO]- 525.358551 240.0
[M+Na-2H]- 487.319366 210.7
[M]+ 466.34415142 212.9
[M]- 466.34524858 212.9
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.