CID 91820412

L-leucyl-demethylarginomycin

Structural Information

Molecular Formula
C23H37N9O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)CCN=C(N)N)C(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N
InChI
InChI=1S/C23H37N9O6/c1-11(2)10-13(24)19(33)31-17(12(3)6-8-28-22(26)27)20(34)29-14-4-5-16(38-18(14)21(35)36)32-9-7-15(25)30-23(32)37/h4-5,7,9,11-14,16-18H,6,8,10,24H2,1-3H3,(H,29,34)(H,31,33)(H,35,36)(H2,25,30,37)(H4,26,27,28)/t12?,13-,14-,16+,17-,18-/m0/s1
InChIKey
INRNKHHTEKJDTA-JKXRSWOVSA-N
Compound name
(2S,3S,6R)-3-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)-3-methylpentanoyl]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

1
References

0
Patents

535.2867 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.29398 237.2
[M+Na]+ 558.27592 236.9
[M-H]- 534.27942 234.0
[M+NH4]+ 553.32052 238.4
[M+K]+ 574.24986 234.4
[M+H-H2O]+ 518.28396 219.1
[M+HCOO]- 580.28490 239.7
[M+CH3COO]- 594.30055 272.2
[M+Na-2H]- 556.26137 268.0
[M]+ 535.28615 269.3
[M]- 535.28725 269.3
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.