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 184.2
[M+Na]+ 373.15228 192.1
[M-H]- 349.15578 186.6
[M+NH4]+ 368.19688 206.2
[M+K]+ 389.12622 185.9
[M+H-H2O]+ 333.16032 175.8
[M+HCOO]- 395.16126 195.2
[M+CH3COO]- 409.17691 193.5
[M+Na-2H]- 371.13773 185.6
[M]+ 350.16251 185.6
[M]- 350.16361 185.6
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

No patent data available for this compound.