CID 122186568

Chembl3605565

Structural Information

Molecular Formula
C30H40O9
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)COC(=O)C)O)O)O)C
InChI
InChI=1S/C30H40O9/c1-16-13-22(38-24(33)17(16)2)26(5,34)30(36)12-11-28(35)20-14-23-29(39-23)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-37-18(3)31/h6-7,19-20,22-23,34-36H,8-15H2,1-5H3/t19-,20+,22+,23+,25-,26-,27+,28+,29+,30+/m0/s1
InChIKey
GKMMNQCWGZRQTN-XVRWHRFDSA-N
Compound name
[(1S,2R,7S,9R,11R,12R,15S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

544.2672 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27448 219.1
[M+Na]+ 567.25642 225.2
[M-H]- 543.25992 224.6
[M+NH4]+ 562.30102 229.3
[M+K]+ 583.23036 227.1
[M+H-H2O]+ 527.26446 216.6
[M+HCOO]- 589.26540 214.6
[M+CH3COO]- 603.28105 246.4
[M+Na-2H]- 565.24187 223.0
[M]+ 544.26665 224.5
[M]- 544.26775 224.5
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

patents stripe