CID 445646

(21s)-1aza-4,4-dimethyl-6,19-dioxa-2,3,7,20-tetraoxobicyclo[19.4.0] pentacosane

Structural Information

Molecular Formula
C24H39NO6
SMILES
CC1(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O)C
InChI
InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1
InChIKey
VUCSBBBCFXBFFY-IBGZPJMESA-N
Compound name
(21S)-4,4-dimethyl-6,19-dioxa-1-azabicyclo[19.4.0]pentacosane-2,3,7,20-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

437.27774 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.28502 205.2
[M+Na]+ 460.26696 205.7
[M-H]- 436.27046 207.3
[M+NH4]+ 455.31156 209.4
[M+K]+ 476.24090 206.1
[M+H-H2O]+ 420.27500 201.5
[M+HCOO]- 482.27594 209.0
[M+CH3COO]- 496.29159 217.7
[M+Na-2H]- 458.25241 200.6
[M]+ 437.27719 192.6
[M]- 437.27829 192.6
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