CID 11103800

[(3s,7s,8r,9s,10r,11s,12s,13r,14s,15s,17r)-12-acetyloxy-3,7,11-trihydroxy-10,13-dimethyl-17-[(1r)-1-[(1r,2r)-2-methyl-2-[(2r)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-15-yl] acetate

Structural Information

Molecular Formula
C34H54O7
SMILES
C[C@@H]([C@H]1C[C@@H]([C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)O)OC(=O)C)C)OC(=O)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C34H54O7/c1-16(2)18(4)33(8)15-24(33)17(3)23-14-26(40-19(5)35)28-27-25(38)13-21-12-22(37)10-11-32(21,7)29(27)30(39)31(34(23,28)9)41-20(6)36/h13,16-18,22-31,37-39H,10-12,14-15H2,1-9H3/t17-,18+,22-,23+,24+,25+,26-,27-,28-,29+,30-,31+,32-,33+,34+/m0/s1
InChIKey
PBGIWVYQPIDSJK-UXJNTDHUSA-N
Compound name
[(3S,7S,8R,9S,10R,11S,12S,13R,14S,15S,17R)-12-acetyloxy-3,7,11-trihydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.38696 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.39424 229.0
[M+Na]+ 597.37618 231.4
[M-H]- 573.37968 231.1
[M+NH4]+ 592.42078 237.0
[M+K]+ 613.35012 229.2
[M+H-H2O]+ 557.38422 228.6
[M+HCOO]- 619.38516 224.8
[M+CH3COO]- 633.40081 259.2
[M+Na-2H]- 595.36163 219.5
[M]+ 574.38641 231.7
[M]- 574.38751 231.7
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.