CID 98322

Pillaromycin a

Structural Information

Molecular Formula
C28H30O11
SMILES
C[C@H]1[C@@](CC[C@@H](O1)O[C@]23C=C([C@@H]([C@@H]([C@H]2CC4=C(C3=O)C(=C5C(=C4)C=CC=C5O)O)O)O)C(=O)C)(C(=O)CO)O
InChI
InChI=1S/C28H30O11/c1-12(30)16-10-28(39-20-6-7-27(37,13(2)38-20)19(32)11-29)17(24(34)23(16)33)9-15-8-14-4-3-5-18(31)21(14)25(35)22(15)26(28)36/h3-5,8,10,13,17,20,23-24,29,31,33-35,37H,6-7,9,11H2,1-2H3/t13-,17+,20-,23-,24+,27-,28+/m0/s1
InChIKey
XMNPIXXDFQBHOJ-CCQMQQQZSA-N
Compound name
(1R,2S,4aR,12aR)-3-acetyl-1,2,6,7-tetrahydroxy-4a-[(2S,5S,6S)-5-hydroxy-5-(2-hydroxyacetyl)-6-methyloxan-2-yl]oxy-1,2,12,12a-tetrahydrotetracen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

542.17883 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.18611 220.8
[M+Na]+ 565.16805 228.6
[M+NH4]+ 560.21265 225.6
[M+K]+ 581.14199 223.6
[M-H]- 541.17155 221.2
[M+Na-2H]- 563.15350 219.7
[M]+ 542.17828 221.8
[M]- 542.17938 221.8
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