CID 101087895

(1s,2r,4s,7s,8s,11s,13s,14s,15r,17s,20s,21s,24s)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.02,14.03,12.04,8.016,25.017,21]hexacosa-3(12),16(25)-diene-6,19,26-trione

Structural Information

Molecular Formula
C30H38O8
SMILES
C[C@H]1[C@@H]2CC[C@](C3=C([C@H]2OC1=O)[C@@]4([C@H]([C@@H]3O)[C@@]5(C6=C([C@H]4C5=O)[C@@](CC[C@@H]7[C@@H]6OC(=O)[C@H]7C)(C)O)C)C)(C)O
InChI
InChI=1S/C30H38O8/c1-11-13-7-9-27(3,35)15-17(21(13)37-25(11)33)30(6)23-20(31)16-18(29(23,5)19(15)24(30)32)22-14(8-10-28(16,4)36)12(2)26(34)38-22/h11-14,19-23,31,35-36H,7-10H2,1-6H3/t11-,12-,13-,14-,19-,20+,21-,22-,23-,27-,28-,29-,30-/m0/s1
InChIKey
ANVQPXYQHSOZNE-UMDUJLOZSA-N
Compound name
(1S,2R,4S,7S,8S,11S,13S,14S,15R,17S,20S,21S,24S)-11,13,24-trihydroxy-2,7,11,15,20,24-hexamethyl-5,18-dioxaheptacyclo[13.10.1.02,14.03,12.04,8.016,25.017,21]hexacosa-3(12),16(25)-diene-6,19,26-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.25665 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.26393 225.1
[M+Na]+ 549.24587 236.1
[M-H]- 525.24937 234.2
[M+NH4]+ 544.29047 244.7
[M+K]+ 565.21981 223.8
[M+H-H2O]+ 509.25391 228.4
[M+HCOO]- 571.25485 227.6
[M+CH3COO]- 585.27050 231.2
[M+Na-2H]- 547.23132 219.1
[M]+ 526.25610 225.3
[M]- 526.25720 225.3
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.