CID 510400

(3br,4r,6ar)-3a-({[3-o-(5-chloropentanoyl)-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
C31H45ClO9
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)CCCCCl)O
InChI
InChI=1S/C31H45ClO9/c1-16(2)21-12-19-13-29(14-33)20-10-9-17(3)23(20)30(19,31(21,29)28(36)37)15-39-27-24(35)26(25(38-5)18(4)40-27)41-22(34)8-6-7-11-32/h12,14,16-20,23-27,35H,6-11,13,15H2,1-5H3,(H,36,37)/t17-,18-,19?,20-,23-,24+,25-,26+,27-,29?,30?,31?/m1/s1
InChIKey
CUFUJPHXPCWAKC-FGZGUPMWSA-N
Compound name
(3R,4R,7R)-2-[[(2R,3S,4S,5R,6R)-4-(5-chloropentanoyloxy)-3-hydroxy-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

596.2752 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.28248 237.2
[M+Na]+ 619.26442 240.7
[M-H]- 595.26792 242.3
[M+NH4]+ 614.30902 254.4
[M+K]+ 635.23836 237.3
[M+H-H2O]+ 579.27246 239.6
[M+HCOO]- 641.27340 238.7
[M+CH3COO]- 655.28905 255.5
[M+Na-2H]- 617.24987 229.1
[M]+ 596.27465 247.0
[M]- 596.27575 247.0
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.