CID 510409

(3br,4r,6ar)-3a-{[(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
C26H38O8
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)O)O
InChI
InChI=1S/C26H38O8/c1-12(2)17-8-15-9-24(10-27)16-7-6-13(3)18(16)25(15,26(17,24)23(30)31)11-33-22-20(29)19(28)21(32-5)14(4)34-22/h8,10,12-16,18-22,28-29H,6-7,9,11H2,1-5H3,(H,30,31)/t13-,14-,15?,16-,18-,19+,20+,21-,22-,24?,25?,26?/m1/s1
InChIKey
SCWTYALPEMSAAH-ZUCLNHQFSA-N
Compound name
(3R,4R,7R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-8-formyl-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

478.25668 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.26396 209.5
[M+Na]+ 501.24590 214.5
[M-H]- 477.24940 214.2
[M+NH4]+ 496.29050 230.1
[M+K]+ 517.21984 211.7
[M+H-H2O]+ 461.25394 211.4
[M+HCOO]- 523.25488 216.0
[M+CH3COO]- 537.27053 235.4
[M+Na-2H]- 499.23135 203.8
[M]+ 478.25613 214.2
[M]- 478.25723 214.2
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.