CID 16109661

Eco-0501

Structural Information

Molecular Formula
C46H68N4O10
SMILES
CC(CCC/C=C/C(C)C/C=C/CCCN(C)C(=N)N)/C=C(\C)/C(C(C)/C=C/C=C/C=C/C=C/C=C(\C)/C(=O)NC1=C(CCC1=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C46H68N4O10/c1-30(21-15-12-13-20-28-50(6)46(47)48)22-16-14-17-23-31(2)29-34(5)41(59-45-40(55)38(53)39(54)42(60-45)44(57)58)32(3)24-18-10-8-7-9-11-19-25-33(4)43(56)49-37-35(51)26-27-36(37)52/h7-12,15-16,18-19,22,24-25,29-32,38-42,45,51,53-55H,13-14,17,20-21,23,26-28H2,1-6H3,(H3,47,48)(H,49,56)(H,57,58)/b9-7+,10-8+,15-12+,19-11+,22-16+,24-18+,33-25+,34-29+/t30?,31?,32?,38-,39-,40+,41?,42-,45+/m0/s1
InChIKey
JZUVOAOWVXOKMW-BRUGUNMHSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2E,4E,6E,8E,10E,14E,20E,24E)-28-[carbamimidoyl(methyl)amino]-1-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-2,12,14,16,22-pentamethyl-1-oxooctacosa-2,4,6,8,10,14,20,24-octaen-13-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

836.4935 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.50078 282.2
[M+Na]+ 859.48272 286.0
[M+NH4]+ 854.52732 286.7
[M+K]+ 875.45666 279.3
[M-H]- 835.48622 294.8
[M+Na-2H]- 857.46817 301.2
[M]+ 836.49295 284.6
[M]- 836.49405 284.6
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.