CID 23636677

Desferricoprogen

Structural Information

Molecular Formula
C35H56N6O13
SMILES
C/C(=C\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\C)/CCO)O)NC(=O)C)O)O)/CCO
InChI
InChI=1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20+,24-21+,25-22+/t27-,28-,29-/m0/s1
InChIKey
AKLLFACZGZTMGS-FCRFISLRSA-N
Compound name
[(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

768.39056 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.39784 258.6
[M+Na]+ 791.37978 254.0
[M-H]- 767.38328 257.4
[M+NH4]+ 786.42438 257.8
[M+K]+ 807.35372 246.0
[M+H-H2O]+ 751.38782 237.7
[M+HCOO]- 813.38876 258.8
[M+CH3COO]- 827.40441 296.4
[M+Na-2H]- 789.36523 286.2
[M]+ 768.39001 278.9
[M]- 768.39111 278.9
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