CID 127503

Resorcinomycin b

Structural Information

Molecular Formula
C13H18N4O5
SMILES
CCC1=C(C=C(C=C1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O
InChI
InChI=1S/C13H18N4O5/c1-2-7-8(18)3-6(4-9(7)19)11(17-13(14)15)12(22)16-5-10(20)21/h3-4,11,18-19H,2,5H2,1H3,(H,16,22)(H,20,21)(H4,14,15,17)/t11-/m0/s1
InChIKey
SYZOREHQSLMKDW-NSHDSACASA-N
Compound name
2-[[(2S)-2-(diaminomethylideneamino)-2-(4-ethyl-3,5-dihydroxyphenyl)acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

310.12772 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13500 170.6
[M+Na]+ 333.11694 174.0
[M-H]- 309.12044 170.7
[M+NH4]+ 328.16154 181.8
[M+K]+ 349.09088 172.9
[M+H-H2O]+ 293.12498 162.8
[M+HCOO]- 355.12592 191.0
[M+CH3COO]- 369.14157 213.6
[M+Na-2H]- 331.10239 167.9
[M]+ 310.12717 166.5
[M]- 310.12827 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

literature stripe

Patent stripe

patents stripe