CID 137181292

12-ethyl-71,71-dihydroxy-8-propylbacteriochlorophyllide c

Structural Information

Molecular Formula
C36H42N4O6
SMILES
CCCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=C(C6=NC(=C2)C(=C6C)C(C)O)C)N5)C)CCC(=O)O)C=C4O)CC)C(O)O
InChI
InChI=1S/C36H42N4O6/c1-7-9-21-24-13-23-19(8-2)31-27(42)12-22(35(31)38-23)34-20(10-11-28(43)44)15(3)32(40-34)17(5)33-16(4)29(18(6)41)25(39-33)14-26(37-24)30(21)36(45)46/h12-15,18,20,36,38,40-42,45-46H,7-11H2,1-6H3,(H,43,44)/t15-,18?,20-/m0/s1
InChIKey
RHPKBOROEJCZFG-JSFUQZLZSA-N
Compound name
3-[(21S,22S)-12-(dihydroxymethyl)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-17,19,21-trimethyl-11-propyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

626.3104 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.31768 266.4
[M+Na]+ 649.29962 277.2
[M-H]- 625.30312 265.2
[M+NH4]+ 644.34422 269.6
[M+K]+ 665.27356 274.3
[M+H-H2O]+ 609.30766 246.6
[M+HCOO]- 671.30860 270.4
[M+CH3COO]- 685.32425 273.1
[M+Na-2H]- 647.28507 254.2
[M]+ 626.30985 284.2
[M]- 626.31095 284.2
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.