CID 6475762

Zg-1494alpha

Structural Information

Molecular Formula
C32H43NO4
SMILES
CCC(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=C(C=C4)O)O
InChI
InChI=1S/C32H43NO4/c1-7-19(2)14-21(4)27-22(5)16-31(6)15-20(3)8-13-26(31)28(27)29(35)25-18-32(37,33-30(25)36)17-23-9-11-24(34)12-10-23/h9-12,14,16,18-20,26-28,34,37H,7-8,13,15,17H2,1-6H3,(H,33,36)/b21-14+/t19?,20-,26+,27-,28+,31+,32?/m0/s1
InChIKey
DZMMOKIPXHQOJN-KXVCVXEUSA-N
Compound name
3-[(1R,2S,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]-5-hydroxy-5-[(4-hydroxyphenyl)methyl]-1H-pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

505.3192 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.32648 226.5
[M+Na]+ 528.30842 229.1
[M-H]- 504.31192 230.3
[M+NH4]+ 523.35302 236.4
[M+K]+ 544.28236 222.6
[M+H-H2O]+ 488.31646 219.2
[M+HCOO]- 550.31740 231.5
[M+CH3COO]- 564.33305 242.4
[M+Na-2H]- 526.29387 216.9
[M]+ 505.31865 222.0
[M]- 505.31975 222.0
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.