CID 484197

Schembl7295829

Structural Information

Molecular Formula
C50H52F2N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=NC5=C(C=CC=C5F)C=C4)NC(=O)OCC6=NC7=C(C=CC=C7F)C=C6
InChI
InChI=1S/C50H52F2N6O7/c1-29(2)41(57-49(61)63-27-35-23-21-33-17-11-19-37(51)43(33)53-35)47(59)55-39(25-31-13-7-5-8-14-31)45-46(65-45)40(26-32-15-9-6-10-16-32)56-48(60)42(30(3)4)58-50(62)64-28-36-24-22-34-18-12-20-38(52)44(34)54-36/h5-24,29-30,39-42,45-46H,25-28H2,1-4H3,(H,55,59)(H,56,60)(H,57,61)(H,58,62)/t39-,40-,41-,42-,45-,46+/m0/s1
InChIKey
FYVJMALOXQNCQG-LKQVJKIESA-N
Compound name
(8-fluoroquinolin-2-yl)methyl N-[(2S)-1-[[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-2-[(8-fluoroquinolin-2-yl)methoxycarbonylamino]-3-methylbutanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

886.38654 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.39382 270.9
[M+Na]+ 909.37576 279.9
[M-H]- 885.37926 275.4
[M+NH4]+ 904.42036 276.5
[M+K]+ 925.34970 266.4
[M+H-H2O]+ 869.38380 248.5
[M+HCOO]- 931.38474 277.2
[M+CH3COO]- 945.40039 317.5
[M+Na-2H]- 907.36121 299.7
[M]+ 886.38599 318.9
[M]- 886.38709 318.9
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

patents stripe