CID 485852

8-[((3s,4s,5s,6r)-3,4-dihydroxy-5-methoxy-6-methylperhydropyran-2-yloxy)methyl](1s,8s,9s,12r)-1-cyano-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acid

Structural Information

Molecular Formula
C27H39NO7
SMILES
C[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@]23CC4C(CCC4[C@@]5(C2(C(=CC3C5)C(C)C)C(=O)O)C#N)C)O)O)OC
InChI
InChI=1S/C27H39NO7/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14?,15-,16?,17?,18?,20+,21+,22-,23-,25+,26-,27?/m1/s1
InChIKey
AFOUVXGKYMQQDN-ZABCQIBMSA-N
Compound name
(2R,9S)-9-cyano-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-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

489.27264 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.27992 211.6
[M+Na]+ 512.26186 220.7
[M-H]- 488.26536 215.0
[M+NH4]+ 507.30646 228.7
[M+K]+ 528.23580 210.5
[M+H-H2O]+ 472.26990 204.8
[M+HCOO]- 534.27084 214.1
[M+CH3COO]- 548.28649 244.3
[M+Na-2H]- 510.24731 206.8
[M]+ 489.27209 208.9
[M]- 489.27319 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.