CID 16076940

Schembl12055249

Structural Information

Molecular Formula
C38H51N5O9S
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCCCC=C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=C5C=CC(=CC5=NC=C4)OC
InChI
InChI=1S/C38H51N5O9S/c1-7-9-10-11-12-13-29(40-36(47)52-37(3,4)5)34(45)43-23-26(51-32-18-19-39-30-20-25(50-6)14-17-28(30)32)21-31(43)33(44)41-38(22-24(38)8-2)35(46)42-53(48,49)27-15-16-27/h7-8,14,17-20,24,26-27,29,31H,1-2,9-13,15-16,21-23H2,3-6H3,(H,40,47)(H,41,44)(H,42,46)/t24-,26-,29+,31+,38-/m1/s1
InChIKey
VIVCQALBTLKLPH-SLBZSZCTSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

753.34076 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.34804 251.6
[M+Na]+ 776.32998 248.1
[M-H]- 752.33348 257.3
[M+NH4]+ 771.37458 240.7
[M+K]+ 792.30392 244.9
[M+H-H2O]+ 736.33802 249.5
[M+HCOO]- 798.33896 254.8
[M+CH3COO]- 812.35461 284.7
[M+Na-2H]- 774.31543 249.2
[M]+ 753.34021 262.3
[M]- 753.34131 262.3
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