CID 131752895

Hoduloside ix

Structural Information

Molecular Formula
C52H86O22
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(C(=O)CC6(C5(CCC4C3(C)C)C)COC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C(C)(C/C=C/C(C)(C)O)O)C)O)O)O)O)O
InChI
InChI=1S/C52H86O22/c1-23-33(56)37(60)41(64)45(71-23)74-42-35(58)27(55)20-68-46(42)73-31-13-16-49(6)29(48(31,4)5)12-17-50(7)30(49)11-10-24-32(51(8,66)15-9-14-47(2,3)65)25(53)18-52(24,50)22-70-44-40(63)38(61)36(59)28(72-44)21-69-43-39(62)34(57)26(54)19-67-43/h9,14,23-24,26-46,54-66H,10-13,15-22H2,1-8H3/b14-9+
InChIKey
APVZJAWOWWMSMG-NTEUORMPSA-N
Compound name
17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1062.561 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5683 315.5
[M+Na]+ 1085.5502 317.3
[M-H]- 1061.5537 312.3
[M+NH4]+ 1080.5948 315.8
[M+K]+ 1101.5242 313.7
[M+H-H2O]+ 1045.5583 311.8
[M+HCOO]- 1107.5592 316.1
[M+CH3COO]- 1121.5749 318.2
[M+Na-2H]- 1083.5357 339.9
[M]+ 1062.5605 314.0
[M]- 1062.5615 314.0
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

patents stripe