CID 163109374

[(3s,4r,6s)-6-hydroperoxy-2,3,4-trimethyl-6-[(3s,5s,6s,8s,9s,10r,13s,14s)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate

Structural Information

Molecular Formula
C31H52O7
SMILES
C[C@H](C[C@@](C)(C1=CC[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@H](C)C(C)(C)OC(=O)C
InChI
InChI=1S/C31H52O7/c1-18(19(2)27(4,5)37-20(3)32)16-30(8,38-36)25-10-9-23-22-15-26(34)31(35)17-21(33)11-14-29(31,7)24(22)12-13-28(23,25)6/h10,18-19,21-24,26,33-36H,9,11-17H2,1-8H3/t18-,19+,21+,22+,23+,24+,26+,28+,29-,30+,31-/m1/s1
InChIKey
HNDRHYSJRCQNII-YXKLOTSQSA-N
Compound name
[(3S,4R,6S)-6-hydroperoxy-2,3,4-trimethyl-6-[(3S,5S,6S,8S,9S,10R,13S,14S)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.3713 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.37858 231.8
[M+Na]+ 559.36052 231.4
[M-H]- 535.36402 228.7
[M+NH4]+ 554.40512 244.8
[M+K]+ 575.33446 229.6
[M+H-H2O]+ 519.36856 230.0
[M+HCOO]- 581.36950 227.0
[M+CH3COO]- 595.38515 245.1
[M+Na-2H]- 557.34597 229.9
[M]+ 536.37075 229.4
[M]- 536.37185 229.4
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.