CID 3075266

Pelagiomicin a

Structural Information

Molecular Formula
C20H21N3O6
SMILES
CC(C)([C@@H](C(=O)OCC1=CC=C(C2=NC3=C(C=CC=C3N=C12)C(=O)O)OC)N)O
InChI
InChI=1S/C20H21N3O6/c1-20(2,27)17(21)19(26)29-9-10-7-8-13(28-3)16-14(10)22-12-6-4-5-11(18(24)25)15(12)23-16/h4-8,17,27H,9,21H2,1-3H3,(H,24,25)/t17-/m1/s1
InChIKey
SFUOAUKIPVZJLK-QGZVFWFLSA-N
Compound name
6-[[(2S)-2-amino-3-hydroxy-3-methylbutanoyl]oxymethyl]-9-methoxyphenazine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

399.14304 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15032 193.0
[M+Na]+ 422.13226 199.7
[M-H]- 398.13576 193.1
[M+NH4]+ 417.17686 201.2
[M+K]+ 438.10620 197.2
[M+H-H2O]+ 382.14030 184.5
[M+HCOO]- 444.14124 206.0
[M+CH3COO]- 458.15689 223.4
[M+Na-2H]- 420.11771 196.9
[M]+ 399.14249 197.5
[M]- 399.14359 197.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe