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]+ 473.362536 216.2
[M+Na]+ 495.344478 219.5
[M-H]- 471.347984 216.2
[M+NH4]+ 490.389083 237.1
[M+K]+ 511.318418 213.7
[M+H-H2O]+ 455.352520 212.3
[M+HCOO]- 517.353461 216.4
[M+CH3COO]- 531.369111 237.1
[M+Na-2H]- 493.329926 211.8
[M]+ 472.35471142 211.3
[M]- 472.35580858 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.