CID 6441177

Sperabillin a (hcl)

Structural Information

Molecular Formula
C15H27N5O3
SMILES
C/C=C\C=C\C(=O)NC[C@@H](C[C@H](CC(=O)NCCC(=N)N)N)O
InChI
InChI=1S/C15H27N5O3/c1-2-3-4-5-14(22)20-10-12(21)8-11(16)9-15(23)19-7-6-13(17)18/h2-5,11-12,21H,6-10,16H2,1H3,(H3,17,18)(H,19,23)(H,20,22)/b3-2-,5-4+/t11-,12-/m1/s1
InChIKey
OAXPQNCOMDEHMJ-FHNIRRRCSA-N
Compound name
(3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4Z)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

43
Patents

325.2114 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.21868 182.1
[M+Na]+ 348.20062 181.3
[M-H]- 324.20412 178.7
[M+NH4]+ 343.24522 192.7
[M+K]+ 364.17456 179.3
[M+H-H2O]+ 308.20866 173.7
[M+HCOO]- 370.20960 201.9
[M+CH3COO]- 384.22525 220.6
[M+Na-2H]- 346.18607 177.0
[M]+ 325.21085 175.8
[M]- 325.21195 175.8
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