CID 171120744

Officinoterpenoside c

Structural Information

Molecular Formula
C37H60O11
SMILES
C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC[C@@]1(C)CO)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)(CC[C@@H]6[C@@]4(C[C@H]([C@@H]([C@]6(C)CO)O)O)C)C
InChI
InChI=1S/C37H60O11/c1-19-25-20-7-8-24-33(3)15-21(41)29(45)34(4,18-40)23(33)9-10-36(24,6)35(20,5)12-14-37(25,13-11-32(19,2)17-39)31(46)48-30-28(44)27(43)26(42)22(16-38)47-30/h7,19,21-30,38-45H,8-18H2,1-6H3/t19-,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36-,37+/m1/s1
InChIKey
CYKADGBCIQYFTJ-JTKKEWTBSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aR,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.4136 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.42088 256.7
[M+Na]+ 703.40282 260.4
[M-H]- 679.40632 251.5
[M+NH4]+ 698.44742 256.8
[M+K]+ 719.37676 249.0
[M+H-H2O]+ 663.41086 245.4
[M+HCOO]- 725.41180 258.5
[M+CH3COO]- 739.42745 262.1
[M+Na-2H]- 701.38827 278.5
[M]+ 680.41305 260.3
[M]- 680.41415 260.3
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.