CID 16380

Blasticidin s

Structural Information

Molecular Formula
C17H26N8O5
SMILES
CN(CC[C@@H](CC(=O)N[C@@H]1C=C[C@H](O[C@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N
InChI
InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10+,13-,14+/m0/s1
InChIKey
CXNPLSGKWMLZPZ-GIFSMMMISA-N
Compound name
(2R,3R,6S)-3-[[(3S)-3-amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

134
References

33177
Patents

422.2026 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.20988 197.5
[M+Na]+ 445.19182 199.6
[M+NH4]+ 440.23642 197.3
[M+K]+ 461.16576 201.1
[M-H]- 421.19532 199.2
[M+Na-2H]- 443.17727 196.6
[M]+ 422.20205 196.9
[M]- 422.20315 196.9
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