CID 171118810

1alpha,3beta-dihydroxyergosta-5,24(28)-dien-7beta-yl acetate

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([C@H](C[C@@H](C4)O)O)C)OC(=O)C)C
InChI
InChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)23-10-11-24-28-25(12-13-29(23,24)6)30(7)21(14-22(32)16-27(30)33)15-26(28)34-20(5)31/h15,17,19,22-28,32-33H,3,8-14,16H2,1-2,4-7H3/t19-,22-,23-,24+,25+,26+,27+,28+,29-,30+/m1/s1
InChIKey
YFUNBZXZDHMRBJ-DQTBKWPISA-N
Compound name
[(1S,3R,7R,8S,9S,10R,13R,14S,17R)-1,3-dihydroxy-10,13-dimethyl-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

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.362536 221.2
[M+Na]+ 495.344478 221.8
[M-H]- 471.347984 221.1
[M+NH4]+ 490.389083 236.5
[M+K]+ 511.318418 216.7
[M+H-H2O]+ 455.352520 216.5
[M+HCOO]- 517.353461 221.5
[M+CH3COO]- 531.369111 240.7
[M+Na-2H]- 493.329926 211.7
[M]+ 472.35471142 216.2
[M]- 472.35580858 216.2
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.