CID 75212999

224170-69-8

Structural Information

Molecular Formula
C38H44N6O10
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NN(N=N5)C6C(C(C(C(O6)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C38H44N6O10/c1-6-7-14-29-39-38(19-10-11-20-38)37(49)43(29)21-25-15-17-26(18-16-25)27-12-8-9-13-28(27)34-40-42-44(41-34)35-32(53-24(4)47)30(51-22(2)45)31(52-23(3)46)33(54-35)36(48)50-5/h8-9,12-13,15-18,30-33,35H,6-7,10-11,14,19-21H2,1-5H3
InChIKey
UKSGMKYWGKQGGT-UHFFFAOYSA-N
Compound name
methyl 3,4,5-triacetyloxy-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.3119 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.31918 258.2
[M+Na]+ 767.30112 258.1
[M-H]- 743.30462 270.2
[M+NH4]+ 762.34572 251.6
[M+K]+ 783.27506 258.7
[M+H-H2O]+ 727.30916 247.6
[M+HCOO]- 789.31010 262.8
[M+CH3COO]- 803.32575 282.0
[M+Na-2H]- 765.28657 233.5
[M]+ 744.31135 264.4
[M]- 744.31245 264.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.