CID 453652

4'-(cysteic acid)avarone

Structural Information

Molecular Formula
C24H33NO7S
SMILES
CC1CCC2(C([C@]1(C)CC3=CC(=O)C(=CC3=O)NC(CS(=O)(=O)O)C(=O)O)CCC=C2C)C
InChI
InChI=1S/C24H33NO7S/c1-14-6-5-7-21-23(14,3)9-8-15(2)24(21,4)12-16-10-20(27)17(11-19(16)26)25-18(22(28)29)13-33(30,31)32/h6,10-11,15,18,21,25H,5,7-9,12-13H2,1-4H3,(H,28,29)(H,30,31,32)/t15?,18?,21?,23?,24-/m1/s1
InChIKey
RQHRGEBYTVQSIE-HCUROMNKSA-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-sulfopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.19778 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.20506 205.1
[M+Na]+ 502.18700 208.0
[M-H]- 478.19050 207.5
[M+NH4]+ 497.23160 215.9
[M+K]+ 518.16094 205.2
[M+H-H2O]+ 462.19504 200.0
[M+HCOO]- 524.19598 209.5
[M+CH3COO]- 538.21163 236.1
[M+Na-2H]- 500.17245 205.3
[M]+ 479.19723 206.0
[M]- 479.19833 206.0
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.