CID 510401

(3br,4r,6ar)-3a-({[6-deoxy-3-o-(methoxyacetyl)-4-o-methyl-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
C29H42O10
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)COC)O
InChI
InChI=1S/C29H42O10/c1-14(2)19-9-17-10-27(12-30)18-8-7-15(3)21(18)28(17,29(19,27)26(33)34)13-37-25-22(32)24(39-20(31)11-35-5)23(36-6)16(4)38-25/h9,12,14-18,21-25,32H,7-8,10-11,13H2,1-6H3,(H,33,34)/t15-,16-,17?,18-,21-,22+,23-,24+,25-,27?,28?,29?/m1/s1
InChIKey
GANRWHYDGLIPBJ-KAWOZLCISA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-4-(2-methoxyacetyl)oxy-6-methyloxan-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

550.2778 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.28508 222.9
[M+Na]+ 573.26702 226.0
[M-H]- 549.27052 228.2
[M+NH4]+ 568.31162 240.8
[M+K]+ 589.24096 225.4
[M+H-H2O]+ 533.27506 225.1
[M+HCOO]- 595.27600 229.1
[M+CH3COO]- 609.29165 249.5
[M+Na-2H]- 571.25247 216.8
[M]+ 550.27725 231.6
[M]- 550.27835 231.6
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.