CID 135618191

Kikumycin b

Structural Information

Molecular Formula
C14H19N7O2
SMILES
CN1C=C(C=C1C(=O)N/C=C/C(=N)N)NC(=O)C2CCC(=N2)N
InChI
InChI=1S/C14H19N7O2/c1-21-7-8(19-13(22)9-2-3-12(17)20-9)6-10(21)14(23)18-5-4-11(15)16/h4-7,9H,2-3H2,1H3,(H3,15,16)(H2,17,20)(H,18,23)(H,19,22)/b5-4+
InChIKey
LMRPWVAZPPSUES-SNAWJCMRSA-N
Compound name
4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.16003 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.16731 172.6
[M+Na]+ 340.14925 176.1
[M-H]- 316.15275 176.9
[M+NH4]+ 335.19385 185.5
[M+K]+ 356.12319 173.4
[M+H-H2O]+ 300.15729 163.0
[M+HCOO]- 362.15823 196.5
[M+CH3COO]- 376.17388 218.2
[M+Na-2H]- 338.13470 170.7
[M]+ 317.15948 166.5
[M]- 317.16058 166.5
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.