CID 86573906

Indigotide b

Structural Information

Molecular Formula
C22H26O10
SMILES
C[C@H]1[C@@H](OC2=CC3=CC(=CC(=C3C(=C2C1=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC)O)O)O)C
InChI
InChI=1S/C22H26O10/c1-8-9(2)30-12-5-10-4-11(24)6-13(15(10)18(26)16(12)17(8)25)31-22-20(28)19(27)21(29-3)14(7-23)32-22/h4-6,8-9,14,19-24,26-28H,7H2,1-3H3/t8-,9-,14+,19+,20+,21+,22+/m0/s1
InChIKey
AIUWTUISVMSLIC-WCHVAJKMSA-N
Compound name
(2S,3S)-6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5,8-dihydroxy-2,3-dimethyl-2,3-dihydrobenzo[g]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.1526 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15988 204.8
[M+Na]+ 473.14182 211.2
[M-H]- 449.14532 208.5
[M+NH4]+ 468.18642 210.2
[M+K]+ 489.11576 211.5
[M+H-H2O]+ 433.14986 196.6
[M+HCOO]- 495.15080 210.2
[M+CH3COO]- 509.16645 231.0
[M+Na-2H]- 471.12727 203.1
[M]+ 450.15205 208.0
[M]- 450.15315 208.0
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.