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

3
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

patents stripe