CID 139597763

Sta-15dc

Structural Information

Molecular Formula
C27H42O7S
SMILES
C1CC(C2=C(C1CCCCCCCCC(=O)O)C=CC(=C2)S(=O)(=O)O)CCCCCCCC(=O)O
InChI
InChI=1S/C27H42O7S/c28-26(29)14-10-6-2-1-4-8-12-21-16-17-22(13-9-5-3-7-11-15-27(30)31)25-20-23(35(32,33)34)18-19-24(21)25/h18-22H,1-17H2,(H,28,29)(H,30,31)(H,32,33,34)
InChIKey
WXQPJKPAJUVDCJ-UHFFFAOYSA-N
Compound name
9-[4-(7-carboxyheptyl)-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]nonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.26514 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.27242 222.7
[M+Na]+ 533.25436 221.9
[M-H]- 509.25786 219.6
[M+NH4]+ 528.29896 227.9
[M+K]+ 549.22830 216.3
[M+H-H2O]+ 493.26240 215.2
[M+HCOO]- 555.26334 226.8
[M+CH3COO]- 569.27899 236.8
[M+Na-2H]- 531.23981 218.1
[M]+ 510.26459 228.3
[M]- 510.26569 228.3
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.