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]+ 467.35198 216.0
[M+Na]+ 489.33392 219.8
[M-H]- 465.33742 218.9
[M+NH4]+ 484.37852 236.8
[M+K]+ 505.30786 213.5
[M+H-H2O]+ 449.34196 210.3
[M+HCOO]- 511.34290 220.5
[M+CH3COO]- 525.35855 240.0
[M+Na-2H]- 487.31937 210.7
[M]+ 466.34415 212.9
[M]- 466.34525 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.