CID 76070894

Lx2761

Structural Information

Molecular Formula
C32H47N3O6S
SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)SC)O)O)O)CC3=CC=C(C=C3)CCCC(=O)NC(C)(C)C(=O)NCCN(C)C
InChI
InChI=1S/C32H47N3O6S/c1-20-10-15-23(29-27(38)26(37)28(39)30(41-29)42-6)19-24(20)18-22-13-11-21(12-14-22)8-7-9-25(36)34-32(2,3)31(40)33-16-17-35(4)5/h10-15,19,26-30,37-39H,7-9,16-18H2,1-6H3,(H,33,40)(H,34,36)/t26-,27-,28+,29+,30-/m1/s1
InChIKey
BNPZTRDIESRGTC-IXYVTWBDSA-N
Compound name
N-[2-(dimethylamino)ethyl]-2-methyl-2-[4-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]butanoylamino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

48
Patents

601.31854 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.32582 249.1
[M+Na]+ 624.30776 254.1
[M+NH4]+ 619.35236 250.6
[M+K]+ 640.28170 249.0
[M-H]- 600.31126 253.2
[M+Na-2H]- 622.29321 249.9
[M]+ 601.31799 250.9
[M]- 601.31909 250.9
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