CID 139597748

Ns00097603

Structural Information

Molecular Formula
C42H66O16
SMILES
CC1CCC2[C@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)O)O)C)C)C2C1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C42H66O16/c1-18-7-8-19-20(34(51)58-36-33(50)31(48)29(46)23(57-36)17-55-35-32(49)30(47)28(45)22(16-43)56-35)15-40(4)21(27(19)42(18,6)54)9-10-24-38(2)13-12-26(44)41(5,37(52)53)25(38)11-14-39(24,40)3/h9,18-20,22-33,35-36,43-50,54H,7-8,10-17H2,1-6H3,(H,52,53)/t18?,19?,20-,22+,23+,24?,25?,26-,27?,28+,29+,30-,31-,32+,33+,35+,36-,38+,39+,40+,41-,42?/m0/s1
InChIKey
WURMRMHNDRGLAA-NZPIWQOISA-N
Compound name
(3S,4S,6aR,6bS,8S,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,11,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.43506 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.442336 282.8
[M+Na]+ 849.424278 284.6
[M-H]- 825.427784 277.9
[M+NH4]+ 844.468883 282.6
[M+K]+ 865.398218 275.6
[M+H-H2O]+ 809.432320 274.1
[M+HCOO]- 871.433261 283.8
[M+CH3COO]- 885.448911 286.7
[M+Na-2H]- 847.409726 306.8
[M]+ 826.43451142 286.6
[M]- 826.43560858 286.6
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.