CID 135398073

17-dehydropreakuammicine

Structural Information

Molecular Formula
C21H22N2O3
SMILES
C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@](C3=NC5=CC=CC=C45)(C=O)C(=O)OC
InChI
InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,12,15,17H,8-11H2,1-2H3/b13-3-/t15-,17-,20+,21-/m0/s1
InChIKey
OBUYIUIFFBCOOV-OQTQPSEISA-N
Compound name
methyl (1R,10S,11S,12E,17S)-12-ethylidene-10-formyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.16306 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 185.3
[M+Na]+ 373.15228 195.3
[M+NH4]+ 368.19688 196.3
[M+K]+ 389.12622 188.0
[M-H]- 349.15578 185.2
[M+Na-2H]- 371.13773 186.2
[M]+ 350.16251 186.8
[M]- 350.16361 186.8
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.