CID 91820272

L-leucyl-blasticidin s

Structural Information

Molecular Formula
C23H38N9O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC[N+](=C(N)N)C)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N
InChI
InChI=1S/C23H37N9O6/c1-12(2)10-14(24)20(34)28-13(6-8-31(3)22(26)27)11-17(33)29-15-4-5-18(38-19(15)21(35)36)32-9-7-16(25)30-23(32)37/h4-5,7,9,12-15,18-19H,6,8,10-11,24H2,1-3H3,(H8,25,26,27,28,29,30,33,34,35,36,37)/p+1/t13-,14-,15-,18+,19-/m0/s1
InChIKey
WBADZYNYSMESBG-QERJWTBHSA-O
Compound name
[(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S,3S,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-2-carboxy-3,6-dihydro-2H-pyran-3-yl]amino]-5-oxopentyl]-(diaminomethylidene)-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

536.2945 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30178 237.4
[M+Na]+ 559.28372 239.0
[M-H]- 535.28722 233.8
[M+NH4]+ 554.32832 239.9
[M+K]+ 575.25766 235.9
[M+H-H2O]+ 519.29176 220.7
[M+HCOO]- 581.29270 241.2
[M+CH3COO]- 595.30835 262.7
[M+Na-2H]- 557.26917 270.1
[M]+ 536.29395 280.9
[M]- 536.29505 280.9
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.