CID 42626807

Ferroheme i

Structural Information

Molecular Formula
C49H60N4O6
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)[C@H](CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)C(=C4CCC(=O)O)CO)C(=C3C)CCC(=O)O)C=C
InChI
InChI=1S/C49H60N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-26,46,50,52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,38-23?,39-25?,40-24?,41-23?,42-26?,43-26?,44-24?,45-25?/t46-/m0/s1
InChIKey
VASNBOAQWUZMNT-SFGUVYMMSA-N
Compound name
3-[18-(2-carboxyethyl)-7-ethenyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

800.4513 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.45858 282.9
[M+Na]+ 823.44052 293.6
[M-H]- 799.44402 284.0
[M+NH4]+ 818.48512 286.6
[M+K]+ 839.41446 283.3
[M+H-H2O]+ 783.44856 259.9
[M+HCOO]- 845.44950 287.0
[M+CH3COO]- 859.46515 286.7
[M+Na-2H]- 821.42597 277.6
[M]+ 800.45075 310.5
[M]- 800.45185 310.5
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.