CID 154699620

Ns00117376

Structural Information

Molecular Formula
C32H39N6O7
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5N=N[N+](=N5)C6[C@@H]([C@H]([C@@H]([C@H](C6O)C(=O)O)O)O)O
InChI
InChI=1S/C32H38N6O7/c1-2-3-10-22-33-32(15-6-7-16-32)31(45)37(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)29-34-36-38(35-29)24-25(39)23(30(43)44)26(40)28(42)27(24)41/h4-5,8-9,11-14,23-29,39-42H,2-3,6-7,10,15-17H2,1H3/p+1/t23-,24?,25?,26+,27-,28-,29?/m0/s1
InChIKey
GQGGVFUQUGQLOH-XVALDCFZSA-O
Compound name
(1S,4S,5S,6R)-3-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]-5H-tetrazol-2-ium-2-yl]-2,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.288 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.29528 244.1
[M+Na]+ 642.27722 254.0
[M+NH4]+ 637.32182 246.4
[M+K]+ 658.25116 256.4
[M-H]- 618.28072 248.2
[M+Na-2H]- 640.26267 247.7
[M]+ 619.28745 246.4
[M]- 619.28855 246.4
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

No patent data available for this compound.