CID 171116456

2beta,3beta,6,20r,25-pentahydroxy-14beta-furosta-5,8(9)-dien-7,15-dione

Structural Information

Molecular Formula
C27H38O8
SMILES
C[C@]12CCC3=C([C@H]1C(=O)C4[C@@H]2[C@@]([C@@H](O4)CCC(C)(C)O)(C)O)C(=O)C(=C5[C@@]3(C[C@@H]([C@@H](C5)O)O)C)O
InChI
InChI=1S/C27H38O8/c1-24(2,33)8-7-16-27(5,34)23-22(35-16)21(32)18-17-12(6-9-25(18,23)3)26(4)11-15(29)14(28)10-13(26)19(30)20(17)31/h14-16,18,22-23,28-30,33-34H,6-11H2,1-5H3/t14-,15+,16+,18+,22?,23+,25+,26-,27+/m1/s1
InChIKey
QZOGBGQNBPWOFP-JMRLAJGASA-N
Compound name
(2S,6S,7R,8R,9R,13R,15S,16R)-7,15,16,19-tetrahydroxy-6-(3-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-1(12),18-diene-3,20-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.25668 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.26396 215.3
[M+Na]+ 513.24590 222.0
[M-H]- 489.24940 215.6
[M+NH4]+ 508.29050 232.1
[M+K]+ 529.21984 217.8
[M+H-H2O]+ 473.25394 214.6
[M+HCOO]- 535.25488 214.3
[M+CH3COO]- 549.27053 236.9
[M+Na-2H]- 511.23135 215.0
[M]+ 490.25613 215.5
[M]- 490.25723 215.5
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.