CID 92143499

Ns00068463

Structural Information

Molecular Formula
C30H32ClN3O8
SMILES
CC1=C([C@H](C(=C(N1)C)C(=O)OC[C@H]2COC3(O2)CCN(CC3)C4=CC=C(C=C4)Cl)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C30H32ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24,27,32H,11-14,16-17H2,1-3H3/t24-,27+/m0/s1
InChIKey
CNIJVNPIIHWRRP-RPLLCQBOSA-N
Compound name
5-O-[[(3R)-8-(4-chlorophenyl)-1,4-dioxa-8-azaspiro[4.5]decan-3-yl]methyl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

146
Patents

597.1878 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.19508 241.8
[M+Na]+ 620.17702 242.4
[M-H]- 596.18052 252.6
[M+NH4]+ 615.22162 240.8
[M+K]+ 636.15096 236.6
[M+H-H2O]+ 580.18506 234.5
[M+HCOO]- 642.18600 245.7
[M+CH3COO]- 656.20165 248.3
[M+Na-2H]- 618.16247 238.5
[M]+ 597.18725 241.3
[M]- 597.18835 241.3
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.