CID 177786

Melianol

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@]12CC[C@H]3C(=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@@H]2C5C[C@@H](O[C@H]5O)C6C(O6)(C)C)C
InChI
InChI=1S/C30H48O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-25,31-32H,9-16H2,1-7H3/t17?,18-,19+,21-,22?,23+,24?,25-,28-,29+,30-/m1/s1
InChIKey
DABHSVCBZNIZDT-WFJMIKGLSA-N
Compound name
(2R,5R)-5-(3,3-dimethyloxiran-2-yl)-3-[(3S,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

472.35526 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.362536 204.4
[M+Na]+ 495.344478 211.9
[M-H]- 471.347984 213.6
[M+NH4]+ 490.389083 220.2
[M+K]+ 511.318418 210.4
[M+H-H2O]+ 455.352520 201.8
[M+HCOO]- 517.353461 204.1
[M+CH3COO]- 531.369111 211.7
[M+Na-2H]- 493.329926 201.6
[M]+ 472.35471142 205.2
[M]- 472.35580858 205.2
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.