CID 6475763

3-[(1r,4as,6s,8ar)-2-[(e)-1,3-dimethylpent-1-enyl]-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1h-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one

Structural Information

Molecular Formula
C34H49NO5
SMILES
CCC(C)/C=C(\C)/C1[C@@H]([C@H]2CC[C@@H](C[C@@]2(C=C1C)C)C)C(=O)C3C(C(NC3=O)(CC4=CC=C(C=C4)O)O)OCC
InChI
InChI=1S/C34H49NO5/c1-8-20(3)16-22(5)27-23(6)18-33(7)17-21(4)10-15-26(33)28(27)30(37)29-31(40-9-2)34(39,35-32(29)38)19-24-11-13-25(36)14-12-24/h11-14,16,18,20-21,26-29,31,36,39H,8-10,15,17,19H2,1-7H3,(H,35,38)/b22-16+/t20?,21-,26+,27?,28+,29?,31?,33+,34?/m0/s1
InChIKey
SDUCDGMAWSHYSB-CDJVQBLKSA-N
Compound name
3-[(1R,4aS,6S,8aR)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-ethoxy-5-hydroxy-5-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

551.3611 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.36838 237.1
[M+Na]+ 574.35032 238.4
[M-H]- 550.35382 240.3
[M+NH4]+ 569.39492 245.1
[M+K]+ 590.32426 232.7
[M+H-H2O]+ 534.35836 230.0
[M+HCOO]- 596.35930 240.0
[M+CH3COO]- 610.37495 252.2
[M+Na-2H]- 572.33577 225.7
[M]+ 551.36055 233.7
[M]- 551.36165 233.7
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.