CID 46737376

751470-47-0

Structural Information

Molecular Formula
C18H17NO7S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C18H17NO7S/c20-17(21)16(10-27(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
BUTKUPGRCQCTTA-INIZCTEOSA-N
Compound name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

233
Patents

391.07257 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.07985 185.6
[M+Na]+ 414.06179 190.6
[M-H]- 390.06529 187.9
[M+NH4]+ 409.10639 198.9
[M+K]+ 430.03573 187.9
[M+H-H2O]+ 374.06983 180.3
[M+HCOO]- 436.07077 197.7
[M+CH3COO]- 450.08642 213.5
[M+Na-2H]- 412.04724 188.7
[M]+ 391.07202 190.8
[M]- 391.07312 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe