CID 11240167

Pseudoprotogracillin

Structural Information

Molecular Formula
C51H82O22
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6C(=C(O7)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C51H82O22/c1-20(19-65-46-41(62)39(60)35(56)30(16-52)69-46)6-9-28-21(2)33-29(68-28)15-27-25-8-7-23-14-24(10-12-50(23,4)26(25)11-13-51(27,33)5)67-49-45(73-47-42(63)38(59)34(55)22(3)66-47)44(37(58)32(18-54)71-49)72-48-43(64)40(61)36(57)31(17-53)70-48/h7,20,22,24-27,29-49,52-64H,6,8-19H2,1-5H3/t20-,22+,24+,25-,26+,27+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49-,50+,51+/m1/s1
InChIKey
JNZLXJWNXMGDGS-CRPAHPMISA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.5298 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5371 314.1
[M+Na]+ 1069.5190 315.3
[M-H]- 1045.5225 311.2
[M+NH4]+ 1064.5636 315.3
[M+K]+ 1085.4930 321.0
[M+H-H2O]+ 1029.5271 314.2
[M+HCOO]- 1091.5280 315.4
[M+CH3COO]- 1105.5437 317.4
[M+Na-2H]- 1067.5045 336.8
[M]+ 1046.5293 318.1
[M]- 1046.5303 318.1
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

No patent data available for this compound.