CID 162450336

1890114-10-9

Structural Information

Molecular Formula
C53H59F5N8O10
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC2=C(C=C(C(=C2)F)[C@H]3CC[C@@H](N3C4=CC(=C(C(=C4)F)N5CCC(CC5)C6=CC=C(C=C6)F)F)C7=CC(=C(C=C7F)NC(=O)[C@@H]8CCCN8C(=O)OC(C)(C)C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C53H59F5N8O10/c1-52(2,3)75-50(69)62-19-7-9-43(62)48(67)59-39-27-35(55)33(25-45(39)65(71)72)41-15-16-42(64(41)32-23-37(57)47(38(58)24-32)61-21-17-30(18-22-61)29-11-13-31(54)14-12-29)34-26-46(66(73)74)40(28-36(34)56)60-49(68)44-10-8-20-63(44)51(70)76-53(4,5)6/h11-14,23-28,30,41-44H,7-10,15-22H2,1-6H3,(H,59,67)(H,60,68)/t41-,42-,43+,44+/m1/s1
InChIKey
SRJXXFQBKNBYIP-QHQGJXSCSA-N
Compound name
tert-butyl (2S)-2-[[4-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[2-fluoro-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-5-nitrophenyl]pyrrolidin-2-yl]-5-fluoro-2-nitrophenyl]carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1062.4275 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.4348 180.4
[M+Na]+ 1085.4167 186.4
[M+NH4]+ 1080.4613 186.2
[M+K]+ 1101.3907 193.4
[M-H]- 1061.4202 182.3
[M+Na-2H]- 1083.4022 202.0
[M]+ 1062.4270 184.0
[M]- 1062.4280 184.0
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

patents stripe