CID 10973499

Isihippurol a

Structural Information

Molecular Formula
C32H54O6
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)OC(=O)C)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C32H54O6/c1-16(2)18(4)29(6)15-24(29)17(3)22-9-10-23-21-13-25(35)32(37)14-20(34)11-12-30(32,7)26(21)27(36)28(31(22,23)8)38-19(5)33/h16-18,20-28,34-37H,9-15H2,1-8H3/t17-,18+,20-,21-,22+,23-,24+,25+,26+,27-,28+,29+,30+,31+,32-/m0/s1
InChIKey
FGPCLLDBPOWQHC-ZHQAUILWSA-N
Compound name
[(3S,5R,6R,8S,9S,10R,11S,12S,13R,14S,17R)-3,5,6,11-tetrahydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.392 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.39928 222.0
[M+Na]+ 557.38122 224.7
[M-H]- 533.38472 222.8
[M+NH4]+ 552.42582 232.8
[M+K]+ 573.35516 222.2
[M+H-H2O]+ 517.38926 222.2
[M+HCOO]- 579.39020 216.1
[M+CH3COO]- 593.40585 248.8
[M+Na-2H]- 555.36667 214.5
[M]+ 534.39145 221.5
[M]- 534.39255 221.5
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.