CID 170325888

Schembl26642924

Structural Information

Molecular Formula
C29H48O7
SMILES
C[C@H](C/C=C/C(C)(C)OO)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)OC(=O)C)C
InChI
InChI=1S/C29H48O7/c1-17(8-7-12-26(3,4)36-34)21-9-10-22-20-14-24(32)29(33)15-19(31)11-13-28(29,6)25(20)23(35-18(2)30)16-27(21,22)5/h7,12,17,19-25,31-34H,8-11,13-16H2,1-6H3/b12-7+/t17-,19+,20+,21-,22+,23-,24-,25-,27-,28-,29+/m1/s1
InChIKey
HYDCBZFGGFWALK-PGEHXMRVSA-N
Compound name
[(3S,5R,6R,8S,9S,10R,11R,13R,14S,17R)-17-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

508.34 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.34728 225.3
[M+Na]+ 531.32922 226.1
[M-H]- 507.33272 222.4
[M+NH4]+ 526.37382 239.7
[M+K]+ 547.30316 222.3
[M+H-H2O]+ 491.33726 222.7
[M+HCOO]- 553.33820 222.3
[M+CH3COO]- 567.35385 238.7
[M+Na-2H]- 529.31467 221.9
[M]+ 508.33945 221.4
[M]- 508.34055 221.4
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

patents stripe