CID 74538833

P-hbad-ii

Structural Information

Molecular Formula
C30H46O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC)OC3=CC=C(C=C3)C(=O)OC)C)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)OC)OC)OC)O
InChI
InChI=1S/C30H46O15/c1-13-18(31)22(44-30-26(38-7)24(36-5)21(35-4)15(3)42-30)20(33)28(40-13)45-23-19(32)14(2)41-29(25(23)37-6)43-17-11-9-16(10-12-17)27(34)39-8/h9-15,18-26,28-33H,1-8H3/t13-,14-,15-,18-,19-,20+,21+,22+,23+,24+,25+,26-,28-,29-,30-/m0/s1
InChIKey
YMXBUWJSZJTWMA-XXBDVHNYSA-N
Compound name
methyl 4-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

646.2837 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.29098 255.0
[M+Na]+ 669.27292 256.5
[M-H]- 645.27642 250.3
[M+NH4]+ 664.31752 255.0
[M+K]+ 685.24686 249.4
[M+H-H2O]+ 629.28096 238.1
[M+HCOO]- 691.28190 256.7
[M+CH3COO]- 705.29755 272.3
[M+Na-2H]- 667.25837 278.8
[M]+ 646.28315 259.3
[M]- 646.28425 259.3
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.