CID 6451738

1alpha,3beta-diacetoxycholesta-5,7-diene

Structural Information

Molecular Formula
C31H48O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)C)OC(=O)C)C)C
InChI
InChI=1S/C31H48O4/c1-19(2)9-8-10-20(3)26-13-14-27-25-12-11-23-17-24(34-21(4)32)18-29(35-22(5)33)31(23,7)28(25)15-16-30(26,27)6/h11-12,19-20,24,26-29H,8-10,13-18H2,1-7H3/t20-,24-,26-,27+,28+,29+,30-,31+/m1/s1
InChIKey
ZJSVLATWWDIYJS-LNNOUWJJSA-N
Compound name
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

484.35526 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.36254 225.5
[M+Na]+ 507.34448 226.5
[M-H]- 483.34798 228.1
[M+NH4]+ 502.38908 241.4
[M+K]+ 523.31842 222.3
[M+H-H2O]+ 467.35252 219.1
[M+HCOO]- 529.35346 230.0
[M+CH3COO]- 543.36911 245.3
[M+Na-2H]- 505.32993 217.4
[M]+ 484.35471 225.1
[M]- 484.35581 225.1
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

patents stripe