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 281.0
[M-H]- 835.48622 285.3
[M+NH4]+ 854.52732 284.1
[M+K]+ 875.45666 278.6
[M+H-H2O]+ 819.49076 263.6
[M+HCOO]- 881.49170 284.6
[M+CH3COO]- 895.50735 313.2
[M+Na-2H]- 857.46817 314.0
[M]+ 836.49295 308.3
[M]- 836.49405 308.3
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.