CID 6453162

[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4as,6ar,6as,6br,10s,11s,12as,14br)-10,11-dihydroxy-9,12a-bis(hydroxymethyl)-2,2,6a,6b,9-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Structural Information

Molecular Formula
C36H58O11
SMILES
C[C@@]12CCC3[C@@]([C@@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@H](C3(C)CO)O)O)CO
InChI
InChI=1S/C36H58O11/c1-31(2)10-12-35(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-33(4)19(20(35)14-31)6-7-24-34(33,5)9-8-23-32(3,17-38)28(44)21(40)15-36(23,24)18-39/h6,20-29,37-44H,7-18H2,1-5H3/t20-,21+,22-,23?,24-,25-,26+,27-,28-,29+,32?,33-,34-,35+,36-/m1/s1
InChIKey
USIMOIBJGVJSLM-YVILOKHASA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,10S,11S,12aS,14bR)-10,11-dihydroxy-9,12a-bis(hydroxymethyl)-2,2,6a,6b,9-pentamethyl-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

666.3979 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.405176 254.2
[M+Na]+ 689.387118 257.6
[M-H]- 665.390624 248.8
[M+NH4]+ 684.431723 254.1
[M+K]+ 705.361058 246.7
[M+H-H2O]+ 649.395160 242.5
[M+HCOO]- 711.396101 255.9
[M+CH3COO]- 725.411751 259.5
[M+Na-2H]- 687.372566 275.4
[M]+ 666.39735142 257.2
[M]- 666.39844858 257.2
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.