CID 73415810

Granaticin b

Structural Information

Molecular Formula
C28H30O12
SMILES
C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H]3C4=C([C@@]2([C@H](O3)C)O)C(=O)C5=C(C6=C([C@H]7[C@H](CC(=O)O7)O[C@H]6C)C(=C5C4=O)O)O)O
InChI
InChI=1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,31,33,35H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,13-,14+,16-,27+,28-/m0/s1
InChIKey
BTPKXZZBYVSYNL-VHAJSWNUSA-N
Compound name
(1R,7S,11S,13S,19S,20R,23R)-5,15,19-trihydroxy-23-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

88
Patents

558.1737 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.18098 228.5
[M+Na]+ 581.16292 228.8
[M+NH4]+ 576.20752 227.8
[M+K]+ 597.13686 237.5
[M-H]- 557.16642 222.4
[M+Na-2H]- 579.14837 241.1
[M]+ 558.17315 225.9
[M]- 558.17425 225.9
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