CID 92292074

307941-72-6

Structural Information

Molecular Formula
C23H26N2O9S2
SMILES
CC(C)[C@@H](C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)S(=O)(=O)N[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C23H26N2O9S2/c1-11(2)19(22(27)28)24-35(31,32)13-5-7-15-16-8-6-14(10-18(16)21(26)17(15)9-13)36(33,34)25-20(12(3)4)23(29)30/h5-12,19-20,24-25H,1-4H3,(H,27,28)(H,29,30)/t19-,20-/m0/s1
InChIKey
QZQJOYWSRYBHSW-PMACEKPBSA-N
Compound name
(2S)-2-[[7-[[(1S)-1-carboxy-2-methylpropyl]sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.108 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.11528 215.5
[M+Na]+ 561.09722 215.8
[M-H]- 537.10072 215.6
[M+NH4]+ 556.14182 221.4
[M+K]+ 577.07116 214.8
[M+H-H2O]+ 521.10526 211.1
[M+HCOO]- 583.10620 217.1
[M+CH3COO]- 597.12185 246.9
[M+Na-2H]- 559.08267 217.7
[M]+ 538.10745 221.9
[M]- 538.10855 221.9
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.