CID 197168

Dihydrorubratoxin b

Structural Information

Molecular Formula
C26H32O11
SMILES
CCCCCC[C@H](C1[C@H](C2=C(CC(CC3=C1C(=O)OC3=O)[C@@H](C4CCCC(=O)O4)O)C(=O)OC2=O)O)O
InChI
InChI=1S/C26H32O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h12,15-16,20-22,27,29-30H,2-11H2,1H3/t12?,15-,16?,20?,21+,22+/m1/s1
InChIKey
SUJOIHZCXUSLLD-ATBOHCRVSA-N
Compound name
(2R)-2-hydroxy-3-[(1R)-1-hydroxyheptyl]-10-[(S)-hydroxy-(6-oxooxan-2-yl)methyl]-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.19446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.20174 227.8
[M+Na]+ 543.18368 224.7
[M-H]- 519.18718 225.5
[M+NH4]+ 538.22828 225.6
[M+K]+ 559.15762 223.8
[M+H-H2O]+ 503.19172 216.7
[M+HCOO]- 565.19266 225.6
[M+CH3COO]- 579.20831 225.5
[M+Na-2H]- 541.16913 224.9
[M]+ 520.19391 225.4
[M]- 520.19501 225.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.