CID 12083276

[(3s,7s,8s,9s,10r,11s,12s,13r,14s,17r)-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-12-yl] acetate

Structural Information

Molecular Formula
C32H52O5
SMILES
C[C@@H]([C@H]1CC[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)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C32H52O5/c1-16(2)18(4)31(7)15-24(31)17(3)22-9-10-23-26-25(35)14-20-13-21(34)11-12-30(20,6)27(26)28(36)29(32(22,23)8)37-19(5)33/h14,16-18,21-29,34-36H,9-13,15H2,1-8H3/t17-,18+,21-,22+,23-,24+,25+,26+,27+,28-,29+,30-,31+,32+/m0/s1
InChIKey
NBOFOGKKHYNNJE-XFYLPZKTSA-N
Compound name
[(3S,7S,8S,9S,10R,11S,12S,13R,14S,17R)-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-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.3815 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.38878 220.0
[M+Na]+ 539.37072 223.0
[M-H]- 515.37422 222.4
[M+NH4]+ 534.41532 230.3
[M+K]+ 555.34466 219.4
[M+H-H2O]+ 499.37876 218.3
[M+HCOO]- 561.37970 217.2
[M+CH3COO]- 575.39535 248.4
[M+Na-2H]- 537.35617 211.4
[M]+ 516.38095 219.8
[M]- 516.38205 219.8
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.