CID 454202

Kt5720

Structural Information

Molecular Formula
C32H31N3O5
SMILES
CCCCCCOC(=O)[C@@]1(C[C@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@@]1(O2)C)CNC6=O)O
InChI
InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32+/m0/s1
InChIKey
ZHEHVZXPFVXKEY-RUAOOFDTSA-N
Compound name
hexyl (15R,16S,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

428
References

189
Patents

537.2264 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.23368 222.0
[M+Na]+ 560.21562 232.0
[M+NH4]+ 555.26022 230.6
[M+K]+ 576.18956 229.7
[M-H]- 536.21912 222.8
[M+Na-2H]- 558.20107 219.2
[M]+ 537.22585 224.0
[M]- 537.22695 224.0
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