CID 489923

25-nor-5(10)-dehydroiskarounidiol diacetate

Structural Information

Molecular Formula
C33H48O4
SMILES
CC(=O)OC[C@@]1(CC[C@@]2(CC[C@@]3(C4=C(CC[C@]3([C@@H]2C1)C)C5=C(C=C4)C([C@@H](CC5)OC(=O)C)(C)C)C)C)C
InChI
InChI=1S/C33H48O4/c1-21(34)36-20-30(5)15-16-31(6)17-18-32(7)26-11-10-25-23(9-12-28(29(25,3)4)37-22(2)35)24(26)13-14-33(32,8)27(31)19-30/h10-11,27-28H,9,12-20H2,1-8H3/t27-,28-,30-,31-,32-,33+/m1/s1
InChIKey
XUIMSJDJAYKJNM-FGJWICPNSA-N
Compound name
[(2R,4aS,6aS,10R,14aS,14bR)-10-acetyloxy-2,4a,6a,9,9,14a-hexamethyl-3,4,5,6,10,11,12,13,14,14b-decahydro-1H-picen-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.35526 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.36254 223.9
[M+Na]+ 531.34448 228.5
[M-H]- 507.34798 227.2
[M+NH4]+ 526.38908 243.5
[M+K]+ 547.31842 223.9
[M+H-H2O]+ 491.35252 213.0
[M+HCOO]- 553.35346 225.3
[M+CH3COO]- 567.36911 248.3
[M+Na-2H]- 529.32993 223.0
[M]+ 508.35471 222.1
[M]- 508.35581 222.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.