CID 453650

4'-(phenylalanyl)avarone

Structural Information

Molecular Formula
C30H37NO4
SMILES
CC1CCC2(C([C@]1(C)CC3=CC(=O)C(=CC3=O)NC(CC4=CC=CC=C4)C(=O)O)CCC=C2C)C
InChI
InChI=1S/C30H37NO4/c1-19-9-8-12-27-29(19,3)14-13-20(2)30(27,4)18-22-16-26(33)23(17-25(22)32)31-24(28(34)35)15-21-10-6-5-7-11-21/h5-7,9-11,16-17,20,24,27,31H,8,12-15,18H2,1-4H3,(H,34,35)/t20?,24?,27?,29?,30-/m1/s1
InChIKey
RZWZNRLEVHTYIJ-BTWAKENMSA-N
Compound name
2-[[4-[[(1R)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.27225 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.27953 217.2
[M+Na]+ 498.26147 220.2
[M-H]- 474.26497 224.5
[M+NH4]+ 493.30607 228.3
[M+K]+ 514.23541 215.3
[M+H-H2O]+ 458.26951 207.6
[M+HCOO]- 520.27045 228.3
[M+CH3COO]- 534.28610 242.2
[M+Na-2H]- 496.24692 213.9
[M]+ 475.27170 213.6
[M]- 475.27280 213.6
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.