CID 10029084

(4s,5r)-antillatoxin

Structural Information

Molecular Formula
C28H45N3O5
SMILES
C[C@@H]1[C@@H](OC(=O)CNC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)CC1=C)C)C)C(C)C)/C(=C/C(=C/C(C)(C)C)/C)/C
InChI
InChI=1S/C28H45N3O5/c1-16(2)24-26(34)29-15-23(33)36-25(19(5)12-17(3)14-28(8,9)10)20(6)18(4)13-22(32)30-21(7)27(35)31(24)11/h12,14,16,20-21,24-25H,4,13,15H2,1-3,5-11H3,(H,29,34)(H,30,32)/b17-14+,19-12+/t20-,21-,24-,25-/m0/s1
InChIKey
WNMROEVYEZDXEL-QVOGVHLFSA-N
Compound name
(6S,9S,14S,15R)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.3359 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.34318 221.0
[M+Na]+ 526.32512 225.0
[M-H]- 502.32862 217.3
[M+NH4]+ 521.36972 219.7
[M+K]+ 542.29906 220.6
[M+H-H2O]+ 486.33316 218.5
[M+HCOO]- 548.33410 221.4
[M+CH3COO]- 562.34975 240.0
[M+Na-2H]- 524.31057 208.4
[M]+ 503.33535 214.0
[M]- 503.33645 214.0
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.