CID 3058080

Antibiotic sf 1902a3

Structural Information

Molecular Formula
C31H55N5O9
SMILES
CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O1)C(C)O)CO)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C31H55N5O9/c1-9-10-11-12-13-23-19(6)31(44)36(8)22(14-17(2)3)28(41)34-25(18(4)5)30(43)33-21(16-37)27(40)35-26(20(7)38)29(42)32-15-24(39)45-23/h17-23,25-26,37-38H,9-16H2,1-8H3,(H,32,42)(H,33,43)(H,34,41)(H,35,40)
InChIKey
AYWUZCRVBGTKOG-UHFFFAOYSA-N
Compound name
19-hexyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

641.39996 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.40724 249.1
[M+Na]+ 664.38918 250.0
[M+NH4]+ 659.43378 238.9
[M+K]+ 680.36312 250.4
[M-H]- 640.39268 242.8
[M+Na-2H]- 662.37463 261.2
[M]+ 641.39941 245.7
[M]- 641.40051 245.7
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

patents stripe