CID 52931485

Hippuristanolide

Structural Information

Molecular Formula
C30H44O6
SMILES
CC1CC2([C@]3([C@H]4[C@@H](O2)C[C@@H]5[C@]46C[C@@H]([C@H]7[C@H]5CC[C@@H]8[C@@]7(CC[C@H](C8)OC(=O)C)C)O[C@@H]6O3)C)OC1(C)C
InChI
InChI=1S/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3/t15?,17-,18+,19-,20-,21-,22-,23+,24+,25+,27-,28+,29+,30?/m0/s1
InChIKey
VTXVCHLLYAKBLO-SIUFOHQSSA-N
Compound name
[(1R,2S,3S,6S,8R,11S,12S,13S,15R,17R,20S,21R)-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.31378 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32106 205.4
[M+Na]+ 523.30300 211.1
[M-H]- 499.30650 213.5
[M+NH4]+ 518.34760 230.0
[M+K]+ 539.27694 207.2
[M+H-H2O]+ 483.31104 204.9
[M+HCOO]- 545.31198 203.4
[M+CH3COO]- 559.32763 212.4
[M+Na-2H]- 521.28845 198.4
[M]+ 500.31323 207.6
[M]- 500.31433 207.6
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.