CID 46239566

1042695-87-3

Structural Information

Molecular Formula
C32H41N3O5S
SMILES
CC1=C(C=CC2=C1N=C(C=C2O[C@H]3C[C@H]([C@@H](C3)C(=O)OC)C(=O)N(C)CCCCC=C)C4=NC(=CS4)C(C)C)OC
InChI
InChI=1S/C32H41N3O5S/c1-8-9-10-11-14-35(5)31(36)23-15-21(16-24(23)32(37)39-7)40-28-17-25(30-34-26(18-41-30)19(2)3)33-29-20(4)27(38-6)13-12-22(28)29/h8,12-13,17-19,21,23-24H,1,9-11,14-16H2,2-7H3/t21-,23+,24+/m0/s1
InChIKey
OHDHGPWHGQPFCD-QPTUXGOLSA-N
Compound name
methyl (1R,2R,4S)-2-[hex-5-enyl(methyl)carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxycyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

579.2767 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.28398 245.3
[M+Na]+ 602.26592 249.2
[M-H]- 578.26942 254.8
[M+NH4]+ 597.31052 251.8
[M+K]+ 618.23986 245.7
[M+H-H2O]+ 562.27396 236.5
[M+HCOO]- 624.27490 257.1
[M+CH3COO]- 638.29055 262.6
[M+Na-2H]- 600.25137 234.7
[M]+ 579.27615 256.8
[M]- 579.27725 256.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe