CID 11037270

163558-30-3

Structural Information

Molecular Formula
C18H17NO7S2
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CSS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C18H17NO7S2/c20-17(21)16(10-27-28(23,24)25)19-18(22)26-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,19,22)(H,20,21)(H,23,24,25)/t16-/m0/s1
InChIKey
PRQSWHMODJVXSD-INIZCTEOSA-N
Compound name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfosulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.04465 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.05193 192.4
[M+Na]+ 446.03387 196.8
[M-H]- 422.03737 193.6
[M+NH4]+ 441.07847 204.4
[M+K]+ 462.00781 193.0
[M+H-H2O]+ 406.04191 187.6
[M+HCOO]- 468.04285 199.1
[M+CH3COO]- 482.05850 217.5
[M+Na-2H]- 444.01932 195.5
[M]+ 423.04410 198.7
[M]- 423.04520 198.7
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.