CID 213104

Monocrotaline, diacetate (ester)

Structural Information

Molecular Formula
C20H27NO8
SMILES
CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C
InChI
InChI=1S/C20H27NO8/c1-11-17(24)27-15-7-9-21-8-6-14(16(15)21)10-26-18(25)20(5,29-13(3)23)19(11,4)28-12(2)22/h6,11,15-16H,7-10H2,1-5H3
InChIKey
QYZUGPWAGWFQNV-UHFFFAOYSA-N
Compound name
(6-acetyloxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.17368 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.18096 184.3
[M+Na]+ 432.16290 191.5
[M-H]- 408.16640 186.9
[M+NH4]+ 427.20750 198.5
[M+K]+ 448.13684 193.6
[M+H-H2O]+ 392.17094 185.4
[M+HCOO]- 454.17188 195.2
[M+CH3COO]- 468.18753 219.6
[M+Na-2H]- 430.14835 183.4
[M]+ 409.17313 188.7
[M]- 409.17423 188.7
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.