CID 510405

(3br,4r,6ar)-3a-({[6-deoxy-4-o-methyl-3-o-(tetrahydrofuran-2-ylcarbonyl)-b-d-altropyranosyl]oxy}methyl)-7-formyl-1-isopropyl-4-methyl-3,3a,3b,4,5,6,6a,7-octahydro-7ah-3,7-methanocyclopenta[a]pentalene-7a-carboxylic acid

Structural Information

Molecular Formula
C31H44O10
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)OC(=O)C6CCCO6)O
InChI
InChI=1S/C31H44O10/c1-15(2)20-11-18-12-29(13-32)19-9-8-16(3)22(19)30(18,31(20,29)28(35)36)14-39-27-23(33)25(24(37-5)17(4)40-27)41-26(34)21-7-6-10-38-21/h11,13,15-19,21-25,27,33H,6-10,12,14H2,1-5H3,(H,35,36)/t16-,17-,18?,19-,21?,22-,23+,24-,25+,27-,29?,30?,31?/m1/s1
InChIKey
UXHNFEXXYJSFPZ-IANMWWMUSA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(oxolane-2-carbonyloxy)oxan-2-yl]oxymethyl]-4-methyl-12-propan-2-yltetracyclo[6.4.0.02,10.03,7]dodec-11-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.29346 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.30074 227.4
[M+Na]+ 599.28268 228.8
[M-H]- 575.28618 236.4
[M+NH4]+ 594.32728 244.1
[M+K]+ 615.25662 229.1
[M+H-H2O]+ 559.29072 231.6
[M+HCOO]- 621.29166 231.7
[M+CH3COO]- 635.30731 252.6
[M+Na-2H]- 597.26813 218.4
[M]+ 576.29291 233.3
[M]- 576.29401 233.3
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.