CID 91819872

L-leucyl-demethyl-blasticidin s

Structural Information

Molecular Formula
C22H35N9O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCN=C(N)N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N
InChI
InChI=1S/C22H35N9O6/c1-11(2)9-13(23)19(33)28-12(5-7-27-21(25)26)10-16(32)29-14-3-4-17(37-18(14)20(34)35)31-8-6-15(24)30-22(31)36/h3-4,6,8,11-14,17-18H,5,7,9-10,23H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)(H2,24,30,36)(H4,25,26,27)/t12-,13-,14-,17+,18-/m0/s1
InChIKey
RSZJHALJPKKPAQ-PUMWCKSCSA-N
Compound name
(2S,3S,6R)-3-[[(3S)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

521.27106 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.27834 233.0
[M+Na]+ 544.26028 232.8
[M-H]- 520.26378 228.9
[M+NH4]+ 539.30488 234.0
[M+K]+ 560.23422 230.8
[M+H-H2O]+ 504.26832 215.2
[M+HCOO]- 566.26926 235.4
[M+CH3COO]- 580.28491 268.4
[M+Na-2H]- 542.24573 263.0
[M]+ 521.27051 263.0
[M]- 521.27161 263.0
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.