CID 46182906

Dihydroxy(pentamethyl)[?]tetrone

Structural Information

Molecular Formula
C29H34O11
SMILES
C[C@]12CC[C@]34C[C@@]56[C@@H](CC=C3C(=O)[C@]7([C@H]1[C@@H]([C@@H]8[C@H](O7)[C@@](C(=O)O8)(C)O)[C@@](C2=O)(C)O)O4)C(O[C@@H]5CC(=O)O6)(C)C
InChI
InChI=1S/C29H34O11/c1-23(2)13-7-6-12-19(31)29-18-16(17-20(39-29)26(5,35)22(33)36-17)25(4,34)21(32)24(18,3)8-9-27(12,40-29)11-28(13)14(37-23)10-15(30)38-28/h6,13-14,16-18,20,34-35H,7-11H2,1-5H3/t13-,14+,16+,17+,18-,20-,24-,25+,26+,27-,28+,29-/m0/s1
InChIKey
ZZPMADXAHXHKCG-YDNGANRXSA-N
Compound name
(1S,3R,7R,10S,15S,17S,18R,21R,22S,23R,25S,29S)-18,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.2101 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.21738 208.0
[M+Na]+ 581.19932 219.3
[M-H]- 557.20282 218.7
[M+NH4]+ 576.24392 226.4
[M+K]+ 597.17326 206.9
[M+H-H2O]+ 541.20736 208.9
[M+HCOO]- 603.20830 207.3
[M+CH3COO]- 617.22395 224.3
[M+Na-2H]- 579.18477 223.0
[M]+ 558.20955 214.9
[M]- 558.21065 214.9
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.