CID 131752370

6-heptenyl glucosinolate

Structural Information

Molecular Formula
C14H25NO9S2
SMILES
C=CCCCCC/C(=N\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O
InChI
InChI=1S/C14H25NO9S2/c1-2-3-4-5-6-7-10(15-24-26(20,21)22)25-14-13(19)12(18)11(17)9(8-16)23-14/h2,9,11-14,16-19H,1,3-8H2,(H,20,21,22)/b15-10+
InChIKey
YCWIQCABRUTWQD-XNTDXEJSSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyoct-7-enimidothioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

415.09708 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10436 187.3
[M+Na]+ 438.08630 188.1
[M-H]- 414.08980 183.4
[M+NH4]+ 433.13090 193.1
[M+K]+ 454.06024 184.1
[M+H-H2O]+ 398.09434 180.7
[M+HCOO]- 460.09528 189.0
[M+CH3COO]- 474.11093 213.4
[M+Na-2H]- 436.07175 185.9
[M]+ 415.09653 190.0
[M]- 415.09763 190.0
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

patents stripe