CID 510407

(3br,4r,6ar)-3a-[({3-o-[(benzyloxy)carbonyl]-6-deoxy-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
C34H44O10
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)OCC6=CC=CC=C6)O
InChI
InChI=1S/C34H44O10/c1-18(2)24-13-22-14-32(16-35)23-12-11-19(3)25(23)33(22,34(24,32)30(37)38)17-42-29-26(36)28(27(40-5)20(4)43-29)44-31(39)41-15-21-9-7-6-8-10-21/h6-10,13,16,18-20,22-23,25-29,36H,11-12,14-15,17H2,1-5H3,(H,37,38)/t19-,20-,22?,23-,25-,26+,27-,28+,29-,32?,33?,34?/m1/s1
InChIKey
NDIQKOKVUZCQFQ-RGYNRTSASA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-phenylmethoxycarbonyloxyoxan-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

612.29346 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30074 237.9
[M+Na]+ 635.28268 239.9
[M-H]- 611.28618 246.5
[M+NH4]+ 630.32728 252.9
[M+K]+ 651.25662 239.2
[M+H-H2O]+ 595.29072 237.8
[M+HCOO]- 657.29166 243.9
[M+CH3COO]- 671.30731 258.9
[M+Na-2H]- 633.26813 230.2
[M]+ 612.29291 245.8
[M]- 612.29401 245.8
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.