CID 631180

Lnfdaqdpcvclmi-uhfffaoysa-n

Structural Information

Molecular Formula
C22H25NO7
SMILES
CC(=O)OC1CN2CCCC23C=C(C(C3C4=CC5=C(C=C14)OCO5)OC(=O)C)OC
InChI
InChI=1S/C22H25NO7/c1-12(24)29-19-10-23-6-4-5-22(23)9-18(26-3)21(30-13(2)25)20(22)15-8-17-16(7-14(15)19)27-11-28-17/h7-9,19-21H,4-6,10-11H2,1-3H3
InChIKey
LNFDAQDPCVCLMI-UHFFFAOYSA-N
Compound name
(3-acetyloxy-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-12-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.16312 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.170396 195.2
[M+Na]+ 438.152338 201.2
[M-H]- 414.155844 204.5
[M+NH4]+ 433.196943 211.4
[M+K]+ 454.126278 202.2
[M+H-H2O]+ 398.160380 192.0
[M+HCOO]- 460.161321 207.1
[M+CH3COO]- 474.176971 204.7
[M+Na-2H]- 436.137786 192.8
[M]+ 415.16257142 198.9
[M]- 415.16366858 198.9
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.