CID 10793809

Microcin sf608

Structural Information

Molecular Formula
C32H44N6O6
SMILES
C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)O)C(=O)NCCCCN=C(N)N)O
InChI
InChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)/t22-,24+,25-,26-,27-,28-/m0/s1
InChIKey
HYPWKJJQJSEUDS-GFZBRZDVSA-N
Compound name
(2S,3aS,6R,7aS)-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-1-[(2S)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

608.3322 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.33948 236.1
[M+Na]+ 631.32142 229.3
[M-H]- 607.32492 239.1
[M+NH4]+ 626.36602 234.8
[M+K]+ 647.29536 228.2
[M+H-H2O]+ 591.32946 226.0
[M+HCOO]- 653.33040 245.9
[M+CH3COO]- 667.34605 272.9
[M+Na-2H]- 629.30687 266.7
[M]+ 608.33165 228.2
[M]- 608.33275 228.2
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