CID 146683738

Anabaenolysin b

Structural Information

Molecular Formula
C28H40N4O8
SMILES
CCCC/C=C/CC/C=C/C=C/C=C/CC1C(C(=O)NC2CC(=O)OC2C(C(=O)NCC(=O)NCC(=O)N1)O)O
InChI
InChI=1S/C28H40N4O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24(36)28(39)32-20-16-23(35)40-26(20)25(37)27(38)30-17-21(33)29-18-22(34)31-19/h5-6,9-14,19-20,24-26,36-37H,2-4,7-8,15-18H2,1H3,(H,29,33)(H,30,38)(H,31,34)(H,32,39)/b6-5+,10-9+,12-11+,14-13+
InChIKey
LGUAYVFDTSZKFQ-XFKWXGNNSA-N
Compound name
4,14-dihydroxy-5-[(2E,4E,6E,10E)-pentadeca-2,4,6,10-tetraenyl]-16-oxa-2,6,9,12-tetrazabicyclo[13.3.0]octadecane-3,7,10,13,17-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.2846 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29188 238.6
[M+Na]+ 583.27382 239.0
[M-H]- 559.27732 228.0
[M+NH4]+ 578.31842 232.3
[M+K]+ 599.24776 230.7
[M+H-H2O]+ 543.28186 234.2
[M+HCOO]- 605.28280 235.3
[M+CH3COO]- 619.29845 234.8
[M+Na-2H]- 581.25927 226.1
[M]+ 560.28405 227.2
[M]- 560.28515 227.2
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

No patent data available for this compound.