CID 473109

Chembl356672

Structural Information

Molecular Formula
C36H56O6
SMILES
CC(=O)OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C36H56O6/c1-22(20-40-23(2)37)26-12-17-36(21-41-24(3)38)19-18-34(8)27(31(26)36)10-11-29-33(7)15-14-30(42-25(4)39)32(5,6)28(33)13-16-35(29,34)9/h26-31H,1,10-21H2,2-9H3/t26-,27+,28-,29+,30-,31+,33-,34+,35+,36+/m0/s1
InChIKey
HZUAYOZIKZYCDR-XEKQMHMZSA-N
Compound name
2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-acetyloxy-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

584.4077 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.41498 239.9
[M+Na]+ 607.39692 240.8
[M-H]- 583.40042 241.1
[M+NH4]+ 602.44152 257.5
[M+K]+ 623.37086 236.8
[M+H-H2O]+ 567.40496 233.6
[M+HCOO]- 629.40590 236.6
[M+CH3COO]- 643.42155 261.0
[M+Na-2H]- 605.38237 233.2
[M]+ 584.40715 237.5
[M]- 584.40825 237.5
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

patents stripe