CID 511843

1,4-methano-s-indacene-3a(1h)-carboxylic acid, 8a-[[[6-deoxy-4-o-methyl-3-o-(1-oxooctyl)-b-d-altropyranosyl]oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (3ar,4s,7r,8as)-

Structural Information

Molecular Formula
C35H54O9
SMILES
CCCCCCCC(=O)O[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC)C)OC[C@]23CC4[C@@H](CCC4[C@@]5([C@]2(C(=CC3C5)C(C)C)C(=O)O)C=O)C)O
InChI
InChI=1S/C35H54O9/c1-7-8-9-10-11-12-27(37)44-30-28(38)31(43-22(5)29(30)41-6)42-19-34-17-24-21(4)13-14-25(24)33(18-36)16-23(34)15-26(20(2)3)35(33,34)32(39)40/h15,18,20-25,28-31,38H,7-14,16-17,19H2,1-6H3,(H,39,40)/t21-,22-,23?,24?,25?,28+,29-,30+,31-,33+,34+,35+/m1/s1
InChIKey
DFHYTFSFKCOUHL-FMYMAPCBSA-N
Compound name
(1R,2S,5R,9S)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.3768 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.38408 245.9
[M+Na]+ 641.36602 246.1
[M-H]- 617.36952 248.9
[M+NH4]+ 636.41062 259.3
[M+K]+ 657.33996 244.0
[M+H-H2O]+ 601.37406 244.9
[M+HCOO]- 663.37500 247.5
[M+CH3COO]- 677.39065 264.3
[M+Na-2H]- 639.35147 237.1
[M]+ 618.37625 252.6
[M]- 618.37735 252.6
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.