CID 509096

1,4-methano-s-indacene-3a(1h)-carboxylic acid, 8a-[[(3,4-o-carbonothioyl-2,6-dideoxy-b-d-glycero-hexopyranosyl)oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (4ar,7r,7ar)-

Structural Information

Molecular Formula
C27H36O7S
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CC6C([C@H](O5)C)OC(=S)O6
InChI
InChI=1S/C27H36O7S/c1-13(2)19-7-16-9-25(11-28)18-6-5-14(3)17(18)10-26(16,27(19,25)23(29)30)12-31-21-8-20-22(15(4)32-21)34-24(35)33-20/h7,11,13-18,20-22H,5-6,8-10,12H2,1-4H3,(H,29,30)/t14-,15-,16?,17-,18-,20?,21-,22?,25?,26?,27?/m1/s1
InChIKey
LSJGOBGIWGSSRX-ITOWUBFOSA-N
Compound name
(4R,5R,8R)-9-formyl-5-methyl-2-[[(4R,6R)-4-methyl-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-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

504.21817 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.22545 212.7
[M+Na]+ 527.20739 217.8
[M-H]- 503.21089 220.4
[M+NH4]+ 522.25199 232.2
[M+K]+ 543.18133 217.1
[M+H-H2O]+ 487.21543 215.8
[M+HCOO]- 549.21637 213.1
[M+CH3COO]- 563.23202 220.3
[M+Na-2H]- 525.19284 207.8
[M]+ 504.21762 219.2
[M]- 504.21872 219.2
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.