CID 5478100

Nsc381082

Structural Information

Molecular Formula
C22H26N2O3
SMILES
C/C=C/1\CN2CCC34C5=CC=CC=C5N(C36C2CC1C4(CO6)C(=O)OC)C
InChI
InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/b14-4+
InChIKey
HAGBWVNSVWLTKY-LNKIKWGQSA-N
Compound name
methyl (14Z)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3,5,7-triene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

366.19434 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.20162 184.7
[M+Na]+ 389.18356 191.5
[M-H]- 365.18706 187.6
[M+NH4]+ 384.22816 206.9
[M+K]+ 405.15750 186.3
[M+H-H2O]+ 349.19160 174.5
[M+HCOO]- 411.19254 190.5
[M+CH3COO]- 425.20819 193.0
[M+Na-2H]- 387.16901 185.9
[M]+ 366.19379 184.6
[M]- 366.19489 184.6
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

patents stripe