CID 115071

Globomycin

Structural Information

Molecular Formula
C32H57N5O9
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)CC)CC(C)C)C)C
InChI
InChI=1S/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41)
InChIKey
VFGBXFZXJAWPOE-UHFFFAOYSA-N
Compound name
12-butan-2-yl-19-hexyl-6-(1-hydroxyethyl)-9-(hydroxymethyl)-16,18-dimethyl-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

89
References

222
Patents

655.41565 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.42293 263.8
[M+Na]+ 678.40487 265.1
[M-H]- 654.40837 252.0
[M+NH4]+ 673.44947 259.8
[M+K]+ 694.37881 243.1
[M+H-H2O]+ 638.41291 258.0
[M+HCOO]- 700.41385 261.2
[M+CH3COO]- 714.42950 262.2
[M+Na-2H]- 676.39032 270.1
[M]+ 655.41510 264.0
[M]- 655.41620 264.0
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

No patent data available for this compound.