CID 86577528

Methyl (1r,3as,5as,5br,9s,11as)-9-acetoxy-5a-(benzoyloxymethyl)-1-isopropenyl-5b,7,7,11a-tetramethyl-1,2,3,4,5,6,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Structural Information

Molecular Formula
C40H56O6
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](CC5C(C[C@]4([C@@]3(CC2)COC(=O)C6=CC=CC=C6)C)(C)C)OC(=O)C)C)C(=O)OC
InChI
InChI=1S/C40H56O6/c1-25(2)29-17-19-39(35(43)44-8)20-21-40(24-45-34(42)27-12-10-9-11-13-27)30(33(29)39)14-15-31-37(6)18-16-28(46-26(3)41)22-32(37)36(4,5)23-38(31,40)7/h9-13,28-33H,1,14-24H2,2-8H3/t28-,29-,30?,31?,32?,33?,37+,38+,39-,40-/m0/s1
InChIKey
GBAFTMYJXXGRIK-WXNPKIQESA-N
Compound name
methyl (1R,3aS,5aS,5bR,9S,11aS)-9-acetyloxy-5a-(benzoyloxymethyl)-5b,7,7,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.4077 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.41498 253.0
[M+Na]+ 655.39692 253.2
[M-H]- 631.40042 257.0
[M+NH4]+ 650.44152 267.8
[M+K]+ 671.37086 248.8
[M+H-H2O]+ 615.40496 242.8
[M+HCOO]- 677.40590 249.6
[M+CH3COO]- 691.42155 268.0
[M+Na-2H]- 653.38237 245.3
[M]+ 632.40715 249.0
[M]- 632.40825 249.0
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.