CID 139584110

Tetrapetalone b

Structural Information

Molecular Formula
C28H35NO9
SMILES
C[C@@H]1[C@H]2C(=C[C@]3(C(=C(C(=O)N3C4=CC(=O)C=C([C@@]24O)[C@H]1O[C@H]5CC[C@H]([C@H](O5)C)O)C)O)C(C)OC(=O)C)C
InChI
InChI=1S/C28H35NO9/c1-12-11-27(16(5)37-17(6)30)25(33)14(3)26(34)29(27)21-10-18(31)9-19-24(13(2)23(12)28(19,21)35)38-22-8-7-20(32)15(4)36-22/h9-11,13,15-16,20,22-24,32-33,35H,7-8H2,1-6H3/t13-,15-,16?,20-,22+,23-,24+,27-,28+/m1/s1
InChIKey
PDESUVPLPIOXLG-QABKPCNZSA-N
Compound name
1-[(6R,9S,10R,11S,16S)-5,16-dihydroxy-11-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-4,8,10-trimethyl-3,14-dioxo-2-azatetracyclo[7.6.1.02,6.012,16]hexadeca-1(15),4,7,12-tetraen-6-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

529.2312 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.23848 218.4
[M+Na]+ 552.22042 223.2
[M+NH4]+ 547.26502 223.2
[M+K]+ 568.19436 222.9
[M-H]- 528.22392 217.8
[M+Na-2H]- 550.20587 215.1
[M]+ 529.23065 218.7
[M]- 529.23175 218.7
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.