CID 6441089

Plumbemycin a

Structural Information

Molecular Formula
C12H20N3O9P
SMILES
CC(C(=O)NC(CC(=O)O)C(=O)NC(/C=C/CP(=O)(O)O)C(=O)O)N
InChI
InChI=1S/C12H20N3O9P/c1-6(13)10(18)15-8(5-9(16)17)11(19)14-7(12(20)21)3-2-4-25(22,23)24/h2-3,6-8H,4-5,13H2,1H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H2,22,23,24)/b3-2+
InChIKey
BMFVTRZNBFRUMH-NSCUHMNNSA-N
Compound name
(E)-2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-5-phosphonopent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

381.09372 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.10100 179.0
[M+Na]+ 404.08294 187.8
[M-H]- 380.08644 190.4
[M+NH4]+ 399.12754 182.8
[M+K]+ 420.05688 177.9
[M+H-H2O]+ 364.09098 169.1
[M+HCOO]- 426.09192 173.3
[M+CH3COO]- 440.10757 217.7
[M+Na-2H]- 402.06839 170.6
[M]+ 381.09317 167.5
[M]- 381.09427 167.5
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