CID 6912385

Ferrichrome a

Structural Information

Molecular Formula
C41H58N9O20
SMILES
C/C(=C/C(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)CO)CCCN(C(=O)/C=C(/C)\CC(=O)O)[O-])CCCN(C(=O)/C=C(\C)/CC(=O)O)[O-])[O-])/CC(=O)O
InChI
InChI=1S/C41H58N9O20/c1-22(16-34(57)58)13-31(54)48(68)10-4-7-25-38(64)44-26(8-5-11-49(69)32(55)14-23(2)17-35(59)60)39(65)45-27(9-6-12-50(70)33(56)15-24(3)18-36(61)62)40(66)47-29(21-52)41(67)46-28(20-51)37(63)42-19-30(53)43-25/h13-15,25-29,51-52H,4-12,16-21H2,1-3H3,(H,42,63)(H,43,53)(H,44,64)(H,45,65)(H,46,67)(H,47,66)(H,57,58)(H,59,60)(H,61,62)/q-3/b22-13-,23-14+,24-15-
InChIKey
LAZOMUDLHPEREY-YZSKCGIOSA-N
Compound name
(Z)-5-[3-[5-[3-[[(E)-4-carboxy-3-methylbut-2-enoyl]-oxidoamino]propyl]-8-[3-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-oxidoamino]propyl]-11,14-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

210
Patents

996.3798 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.38708 282.7
[M+Na]+ 1019.3690 271.4
[M-H]- 995.37252 282.2
[M+NH4]+ 1014.4136 278.0
[M+K]+ 1035.3430 258.6
[M+H-H2O]+ 979.37706 254.7
[M+HCOO]- 1041.3780 278.6
[M+CH3COO]- 1055.3937 281.1
[M+Na-2H]- 1017.3545 310.7
[M]+ 996.37925 284.4
[M]- 996.38035 284.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.