CID 445597

Heme o

Structural Information

Molecular Formula
C49H60N4O5
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)C)C(=C3C)CCC(=O)O)C=C
InChI
InChI=1S/C49H60N4O5/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40/h10,14,16,18,24-27,46,50,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58)/b29-16+,30-18+,38-24?,39-25?,40-26?,41-24?,42-25?,43-27?,44-27?,45-26?/t46-/m0/s1
InChIKey
LVLQCOQIUFKADO-GWYUHJJSSA-N
Compound name
3-[18-(2-carboxyethyl)-13-ethenyl-8-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

47
References

64
Patents

784.45636 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.46364 295.1
[M+Na]+ 807.44558 290.8
[M+NH4]+ 802.49018 293.2
[M+K]+ 823.41952 285.7
[M-H]- 783.44908 290.0
[M+Na-2H]- 805.43103 281.5
[M]+ 784.45581 293.6
[M]- 784.45691 293.6
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.