CID 3083371

Ardicrenin

Structural Information

Molecular Formula
C53H86O22
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CCC89C1C[C@](C[C@@H](C1(CC[C@]8([C@@]7(CCC6C5(C)C)C)C)CO9)O)(C)C=O)C)O)O)O
InChI
InChI=1S/C53H86O22/c1-23-32(58)35(61)38(64)43(69-23)72-26-20-67-46(42(75-45-40(66)37(63)34(60)25(19-55)71-45)41(26)74-44-39(65)36(62)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)17-30(57)52(29,22-68-53)15-14-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27?,28+,29?,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44+,45-,46-,48-,49-,50+,51-,52?,53?/m0/s1
InChIKey
AWHOLZVUVDYTBG-AZDDWXAASA-N
Compound name
(4S,5R,10S,13R,14R,20S,22S)-22-hydroxy-4,5,9,9,13,20-hexamethyl-10-[(2S,3R,4S,5S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1074.561 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5683 332.6
[M+Na]+ 1097.5502 333.3
[M-H]- 1073.5537 328.1
[M+NH4]+ 1092.5948 332.4
[M+K]+ 1113.5242 329.3
[M+H-H2O]+ 1057.5583 332.2
[M+HCOO]- 1119.5592 332.3
[M+CH3COO]- 1133.5749 333.9
[M+Na-2H]- 1095.5357 354.7
[M]+ 1074.5605 332.3
[M]- 1074.5615 332.3
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.