CID 497185

1,4-methano-s-indacene-3a(1h)-carboxylic acid, 4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-8a-[[[(3r,5s)-1-[(4-methoxyphenyl)methyl]-5-methyl-3-pyrrolidinyl]oxy]methyl]-7-methyl-3-(1-methylethyl)-, (4ar,7r,7ar)-

Structural Information

Molecular Formula
C33H45NO5
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]5C[C@@H](N(C5)CC6=CC=C(C=C6)OC)C
InChI
InChI=1S/C33H45NO5/c1-20(2)29-13-24-14-31(18-35)28-11-6-21(3)27(28)15-32(24,33(29,31)30(36)37)19-39-26-12-22(4)34(17-26)16-23-7-9-25(38-5)10-8-23/h7-10,13,18,20-22,24,26-28H,6,11-12,14-17,19H2,1-5H3,(H,36,37)/t21-,22+,24?,26-,27-,28-,31?,32?,33?/m1/s1
InChIKey
DJSAKAHJEYCQAN-UMOIVJOZSA-N
Compound name
(4R,5R,8R)-9-formyl-2-[[(3R,5S)-1-[(4-methoxyphenyl)methyl]-5-methylpyrrolidin-3-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

535.3298 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.33708 231.1
[M+Na]+ 558.31902 234.7
[M-H]- 534.32252 239.2
[M+NH4]+ 553.36362 250.2
[M+K]+ 574.29296 229.1
[M+H-H2O]+ 518.32706 226.7
[M+HCOO]- 580.32800 239.1
[M+CH3COO]- 594.34365 248.9
[M+Na-2H]- 556.30447 220.7
[M]+ 535.32925 233.8
[M]- 535.33035 233.8
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.