CID 163114062

[(3s,4r,6e)-6-[(3s,5s,6s,8s,9s,10r,13s,14s,16s)-16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene]-2,3,4-trimethylheptan-2-yl] acetate

Structural Information

Molecular Formula
C31H52O7
SMILES
C[C@H](C/C(=C\1/[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)OO)/C)[C@H](C)C(C)(C)OC(=O)C
InChI
InChI=1S/C31H52O7/c1-17(19(3)28(5,6)37-20(4)32)13-18(2)27-25(38-36)15-24-22-14-26(34)31(35)16-21(33)9-12-30(31,8)23(22)10-11-29(24,27)7/h17,19,21-26,33-36H,9-16H2,1-8H3/b27-18-/t17-,19+,21+,22-,23+,24+,25+,26+,29+,30-,31-/m1/s1
InChIKey
UOFXQDRLLWOZKL-OZUCIETCSA-N
Compound name
[(3S,4R,6E)-6-[(3S,5S,6S,8S,9S,10R,13S,14S,16S)-16-hydroperoxy-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2,3,4-trimethylheptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.3713 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.37858 230.9
[M+Na]+ 559.36052 230.2
[M-H]- 535.36402 227.5
[M+NH4]+ 554.40512 244.0
[M+K]+ 575.33446 227.8
[M+H-H2O]+ 519.36856 229.3
[M+HCOO]- 581.36950 225.3
[M+CH3COO]- 595.38515 246.2
[M+Na-2H]- 557.34597 224.8
[M]+ 536.37075 226.5
[M]- 536.37185 226.5
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.