CID 6475764

4-{[3-(1,3-dimethylpent-1-enyl)(2s,8s,6r)-4,6,8-trimethylbicyclo[4.4.0]dec-4-en-2-yl]carbonyl}-2-aza-1-[(4-hydroxyphenyl)methyl]-7,7-dimethyl-6,8-dioxabicyclo[3.3.0]octan-3-one

Structural Information

Molecular Formula
C35H49NO5
SMILES
CCC(C)/C=C(\C)/C1[C@@H]([C@H]2CC[C@@H](C[C@@]2(C=C1C)C)C)C(=O)C3C4C(NC3=O)(OC(O4)(C)C)CC5=CC=C(C=C5)O
InChI
InChI=1S/C35H49NO5/c1-9-20(2)16-22(4)27-23(5)18-34(8)17-21(3)10-15-26(34)28(27)30(38)29-31-35(36-32(29)39,41-33(6,7)40-31)19-24-11-13-25(37)14-12-24/h11-14,16,18,20-21,26-29,31,37H,9-10,15,17,19H2,1-8H3,(H,36,39)/b22-16+/t20?,21-,26+,27?,28+,29?,31?,34+,35?/m0/s1
InChIKey
QHDBOFOXZOOICM-ODCBEBKOSA-N
Compound name
6-[(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]-3a-[(4-hydroxyphenyl)methyl]-2,2-dimethyl-6,6a-dihydro-4H-[1,3]dioxolo[4,5-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.3611 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.36838 238.5
[M+Na]+ 586.35032 241.6
[M-H]- 562.35382 245.4
[M+NH4]+ 581.39492 248.8
[M+K]+ 602.32426 237.7
[M+H-H2O]+ 546.35836 233.0
[M+HCOO]- 608.35930 239.7
[M+CH3COO]- 622.37495 255.5
[M+Na-2H]- 584.33577 228.3
[M]+ 563.36055 237.1
[M]- 563.36165 237.1
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.