CID 71591417

(1r,8r,9r,15r,18s,19s,20s,22r,32s)-32-hydroxy-16,29-dimethyl-5,11,17,25,30,33-hexaoxanonacyclo[20.6.2.28,15.13,19.01,20.09,14.09,18.023,28.07,31]tritriaconta-2,7(31),13,23(28)-tetraene-6,10,24-trione

Structural Information

Molecular Formula
C29H28O10
SMILES
CC1[C@@H]2[C@H](O[C@@H]3C4=C5[C@H]([C@@H]6C[C@@H]7C8=C([C@@]6(C=C5COC4=O)C(O7)C)CCOC8=O)[C@@H]([C@]39C2=CCOC9=O)O1)O
InChI
InChI=1S/C29H28O10/c1-10-17-14-4-6-35-27(33)29(14)22(37-10)20-15-7-16-19-13(3-5-34-24(19)30)28(15,11(2)38-16)8-12-9-36-25(31)21(18(12)20)23(29)39-26(17)32/h4,8,10-11,15-17,20,22-23,26,32H,3,5-7,9H2,1-2H3/t10?,11?,15-,16+,17-,20-,22-,23+,26-,28+,29+/m0/s1
InChIKey
XKRMZZUVKUKXFW-GMYTWDGMSA-N
Compound name
(1R,8R,9R,15R,18S,19S,20S,22R,32S)-32-hydroxy-16,29-dimethyl-5,11,17,25,30,33-hexaoxanonacyclo[20.6.2.28,15.13,19.01,20.09,14.09,18.023,28.07,31]tritriaconta-2,7(31),13,23(28)-tetraene-6,10,24-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.1683 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.17558 199.5
[M+Na]+ 559.15752 199.5
[M-H]- 535.16102 202.7
[M+NH4]+ 554.20212 205.9
[M+K]+ 575.13146 203.6
[M+H-H2O]+ 519.16556 180.6
[M+HCOO]- 581.16650 183.9
[M+CH3COO]- 595.18215 201.4
[M+Na-2H]- 557.14297 203.0
[M]+ 536.16775 200.5
[M]- 536.16885 200.5
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.