CID 454612

148797-18-6

Structural Information

Molecular Formula
C30H26F2N2O4
SMILES
C1=CC=C(C=C1)CNC(=O)C(C(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4)(F)F
InChI
InChI=1S/C30H26F2N2O4/c31-30(32,28(36)33-19-21-10-3-1-4-11-21)27(35)26(34-29(37)38-20-22-12-5-2-6-13-22)18-24-16-9-15-23-14-7-8-17-25(23)24/h1-17,26H,18-20H2,(H,33,36)(H,34,37)/t26-/m0/s1
InChIKey
QBBRAFIKHJEFNP-SANMLTNESA-N
Compound name
benzyl N-[(2S)-5-(benzylamino)-4,4-difluoro-1-naphthalen-1-yl-3,5-dioxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.18604 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.19332 222.4
[M+Na]+ 539.17526 222.9
[M-H]- 515.17876 228.1
[M+NH4]+ 534.21986 226.6
[M+K]+ 555.14920 217.9
[M+H-H2O]+ 499.18330 209.2
[M+HCOO]- 561.18424 237.4
[M+CH3COO]- 575.19989 247.2
[M+Na-2H]- 537.16071 223.6
[M]+ 516.18549 220.0
[M]- 516.18659 220.0
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.