CID 91819986

L-leucyl-arginomycin

Structural Information

Molecular Formula
C24H40N9O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)CC[N+](=C(N)N)C)C(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N
InChI
InChI=1S/C24H39N9O6/c1-12(2)11-14(25)20(34)31-18(13(3)7-9-32(4)23(27)28)21(35)29-15-5-6-17(39-19(15)22(36)37)33-10-8-16(26)30-24(33)38/h5-6,8,10,12-15,17-19H,7,9,11,25H2,1-4H3,(H8,26,27,28,29,30,31,34,35,36,37,38)/p+1/t13?,14-,15-,17+,18-,19-/m0/s1
InChIKey
PCMYDMXQNSPZCI-CYOPCNPXSA-O
Compound name
[(4S)-4-[[(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]-3-methyl-5-oxopentyl]-(diaminomethylidene)-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

550.3102 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.31748 241.3
[M+Na]+ 573.29942 242.8
[M-H]- 549.30292 238.6
[M+NH4]+ 568.34402 244.0
[M+K]+ 589.27336 239.3
[M+H-H2O]+ 533.30746 224.3
[M+HCOO]- 595.30840 245.2
[M+CH3COO]- 609.32405 266.4
[M+Na-2H]- 571.28487 274.9
[M]+ 550.30965 286.9
[M]- 550.31075 286.9
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.