CID 6475379

Schembl3132545

Structural Information

Molecular Formula
C32H41NO3
SMILES
C/C=C(\C)/C=C(\C)/[C@H]1[C@H]([C@@H]2CC[C@H](C[C@]2(C=C1C)C)C)C(=O)C3=CC(NC3=O)(CC4=CC=CC=C4)O
InChI
InChI=1S/C32H41NO3/c1-7-20(2)15-22(4)27-23(5)17-31(6)16-21(3)13-14-26(31)28(27)29(34)25-19-32(36,33-30(25)35)18-24-11-9-8-10-12-24/h7-12,15,17,19,21,26-28,36H,13-14,16,18H2,1-6H3,(H,33,35)/b20-7+,22-15+/t21-,26+,27-,28+,31+,32?/m1/s1
InChIKey
LERBUEGMFSDFOI-HCROWJKFSA-N
Compound name
3-[(1S,2R,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(2E,4E)-4-methylhexa-2,4-dien-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-5-benzyl-5-hydroxy-1H-pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

487.30865 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.31593 223.3
[M+Na]+ 510.29787 226.1
[M-H]- 486.30137 228.2
[M+NH4]+ 505.34247 234.4
[M+K]+ 526.27181 218.6
[M+H-H2O]+ 470.30591 215.3
[M+HCOO]- 532.30685 229.9
[M+CH3COO]- 546.32250 239.6
[M+Na-2H]- 508.28332 214.2
[M]+ 487.30810 217.8
[M]- 487.30920 217.8
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.