CID 6441088

Plumbemycin b

Structural Information

Molecular Formula
C12H21N4O8P
SMILES
CC(C(=O)NC(CC(=O)N)C(=O)NC(/C=C/CP(=O)(O)O)C(=O)O)N
InChI
InChI=1S/C12H21N4O8P/c1-6(13)10(18)16-8(5-9(14)17)11(19)15-7(12(20)21)3-2-4-25(22,23)24/h2-3,6-8H,4-5,13H2,1H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)(H2,22,23,24)/b3-2+
InChIKey
DDLKXVROBQHLLI-NSCUHMNNSA-N
Compound name
(E)-2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-5-phosphonopent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

380.1097 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.11698 179.2
[M+Na]+ 403.09892 193.5
[M+NH4]+ 398.14352 188.2
[M+K]+ 419.07286 187.5
[M-H]- 379.10242 192.6
[M+Na-2H]- 401.08437 192.8
[M]+ 380.10915 185.0
[M]- 380.11025 185.0
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