CID 75534973

1315449-98-9

Structural Information

Molecular Formula
C32H32N2O6
SMILES
C[C@](CC1=CN(C2=CC=CC=C21)C(=O)OC(C)(C)C)(C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C32H32N2O6/c1-31(2,3)40-30(38)34-18-20(21-11-9-10-16-27(21)34)17-32(4,28(35)36)33-29(37)39-19-26-24-14-7-5-12-22(24)23-13-6-8-15-25(23)26/h5-16,18,26H,17,19H2,1-4H3,(H,33,37)(H,35,36)/t32-/m0/s1
InChIKey
MXKJLYRFMUOEPT-YTTGMZPUSA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.226 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.23328 233.2
[M+Na]+ 563.21522 237.0
[M-H]- 539.21872 240.4
[M+NH4]+ 558.25982 241.9
[M+K]+ 579.18916 234.0
[M+H-H2O]+ 523.22326 225.9
[M+HCOO]- 585.22420 246.4
[M+CH3COO]- 599.23985 248.4
[M+Na-2H]- 561.20067 234.1
[M]+ 540.22545 240.0
[M]- 540.22655 240.0
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

No patent data available for this compound.