CID 163787

Rodaplutin

Structural Information

Molecular Formula
C24H39N9O7
SMILES
CC(C)CC(C(=O)NC(CCN(C)C(=N)N)CC(=O)NC1C=CC(OC1C(=O)O)N2C=C(C(=NC2=O)N)CO)N
InChI
InChI=1S/C24H39N9O7/c1-12(2)8-15(25)21(36)29-14(6-7-32(3)23(27)28)9-17(35)30-16-4-5-18(40-19(16)22(37)38)33-10-13(11-34)20(26)31-24(33)39/h4-5,10,12,14-16,18-19,34H,6-9,11,25H2,1-3H3,(H3,27,28)(H,29,36)(H,30,35)(H,37,38)(H2,26,31,39)
InChIKey
MGPVTRZZQCEQDF-UHFFFAOYSA-N
Compound name
6-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3-[[3-[(2-amino-4-methylpentanoyl)amino]-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-3,6-dihydro-2H-pyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

565.29724 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.30452 231.8
[M+Na]+ 588.28646 236.1
[M+NH4]+ 583.33106 236.0
[M+K]+ 604.26040 230.0
[M-H]- 564.28996 229.1
[M+Na-2H]- 586.27191 250.9
[M]+ 565.29669 234.1
[M]- 565.29779 234.1
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