CID 367655

Nsc637533

Structural Information

Molecular Formula
C31H30O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(C=O)C(C(COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O)O
InChI
InChI=1S/C31H30O7S/c1-23-17-19-27(20-18-23)39(35,36)38-29(21-32)30(34)28(33)22-37-31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,28-30,33-34H,22H2,1H3
InChIKey
QMQSVDQCFXTXAH-UHFFFAOYSA-N
Compound name
(3,4-dihydroxy-1-oxo-5-trityloxypentan-2-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1712 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.17848 227.6
[M+Na]+ 569.16042 227.8
[M-H]- 545.16392 235.6
[M+NH4]+ 564.20502 229.0
[M+K]+ 585.13436 224.0
[M+H-H2O]+ 529.16846 216.7
[M+HCOO]- 591.16940 236.3
[M+CH3COO]- 605.18505 240.0
[M+Na-2H]- 567.14587 228.8
[M]+ 546.17065 230.4
[M]- 546.17175 230.4
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.