CID 477494

Nephalsterol c

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)CO)OC(=O)C)C
InChI
InChI=1S/C30H48O4/c1-18(2)19(3)7-8-20(4)24-9-10-25-28-26(12-13-29(24,25)6)30(17-31)14-11-23(33)15-22(30)16-27(28)34-21(5)32/h16,18,20,23-28,31,33H,3,7-15,17H2,1-2,4-6H3/t20-,23+,24-,25-,26-,27+,28-,29-,30-/m1/s1
InChIKey
DXVRFEYOLWHNIF-XYSCUVMSSA-N
Compound name
[(3S,7R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
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]+ 473.36254 222.5
[M+Na]+ 495.34448 222.2
[M-H]- 471.34798 222.0
[M+NH4]+ 490.38908 237.4
[M+K]+ 511.31842 216.9
[M+H-H2O]+ 455.35252 217.3
[M+HCOO]- 517.35346 222.8
[M+CH3COO]- 531.36911 239.3
[M+Na-2H]- 493.32993 213.4
[M]+ 472.35471 217.0
[M]- 472.35581 217.0
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.