CID 6604121

Itriglumide

Structural Information

Molecular Formula
C33H38N2O4
SMILES
CC1=CC(=C(C(=C1)C(=O)N2CCC3(CCCC3)CC2)NC(=O)C[C@H](CC(=O)O)C4=CC=CC5=CC=CC=C54)C
InChI
InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t25-/m1/s1
InChIKey
MFOOVZCXWVAWOV-RUZDIDTESA-N
Compound name
(3R)-5-[2-(8-azaspiro[4.5]decane-8-carbonyl)-4,6-dimethylanilino]-3-naphthalen-1-yl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

499
Patents

526.28314 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.29042 230.4
[M+Na]+ 549.27236 239.6
[M+NH4]+ 544.31696 236.9
[M+K]+ 565.24630 232.8
[M-H]- 525.27586 235.7
[M+Na-2H]- 547.25781 235.7
[M]+ 526.28259 233.0
[M]- 526.28369 233.0
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