CID 72447

Resorcinomycin a

Structural Information

Molecular Formula
C14H20N4O5
SMILES
CC(C)C1=C(C=C(C=C1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O
InChI
InChI=1S/C14H20N4O5/c1-6(2)11-8(19)3-7(4-9(11)20)12(18-14(15)16)13(23)17-5-10(21)22/h3-4,6,12,19-20H,5H2,1-2H3,(H,17,23)(H,21,22)(H4,15,16,18)/t12-/m0/s1
InChIKey
QMFJWJLPWNAZMH-LBPRGKRZSA-N
Compound name
2-[[(2S)-2-(diaminomethylideneamino)-2-(3,5-dihydroxy-4-propan-2-ylphenyl)acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

56
Patents

324.14337 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15065 175.7
[M+Na]+ 347.13259 178.4
[M-H]- 323.13609 175.7
[M+NH4]+ 342.17719 186.3
[M+K]+ 363.10653 177.9
[M+H-H2O]+ 307.14063 167.9
[M+HCOO]- 369.14157 194.8
[M+CH3COO]- 383.15722 217.6
[M+Na-2H]- 345.11804 171.3
[M]+ 324.14282 171.3
[M]- 324.14392 171.3
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