CID 56601651

13-n-demethylmethylpendolmycin

Structural Information

Molecular Formula
C22H31N3O2
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1)C(C)(C)C=C)CO
InChI
InChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)/t13-,15-,19-/m0/s1
InChIKey
RNSOUHHDODDYEH-RFUYNDQBSA-N
Compound name
(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.24164 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.24892 207.3
[M+Na]+ 392.23086 205.5
[M-H]- 368.23436 205.7
[M+NH4]+ 387.27546 205.8
[M+K]+ 408.20480 204.6
[M+H-H2O]+ 352.23890 197.1
[M+HCOO]- 414.23984 206.3
[M+CH3COO]- 428.25549 206.6
[M+Na-2H]- 390.21631 207.0
[M]+ 369.24109 205.9
[M]- 369.24219 205.9
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.