CID 137181296

(31r)-8,12-diethyl-71,71-dihydroxybacteriochlorophyllide c

Structural Information

Molecular Formula
C35H40N4O6
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=C(C6=NC(=C2)C(=C6C)[C@@H](C)O)C)N5)C)CCC(=O)O)C=C4O)CC)C(O)O
InChI
InChI=1S/C35H40N4O6/c1-7-18-22-12-23-19(8-2)30-26(41)11-21(34(30)37-23)33-20(9-10-27(42)43)14(3)31(39-33)16(5)32-15(4)28(17(6)40)24(38-32)13-25(36-22)29(18)35(44)45/h11-14,17,20,35,37,39-41,44-45H,7-10H2,1-6H3,(H,42,43)/t14-,17+,20-/m0/s1
InChIKey
PMINYAZBBLTZBP-NQYLQCIDSA-N
Compound name
3-[(21S,22S)-12-(dihydroxymethyl)-11,26-diethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-17,19,21-trimethyl-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

612.2948 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30208 247.9
[M+Na]+ 635.28402 262.7
[M+NH4]+ 630.32862 258.5
[M+K]+ 651.25796 260.1
[M-H]- 611.28752 254.4
[M+Na-2H]- 633.26947 248.1
[M]+ 612.29425 257.0
[M]- 612.29535 257.0
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.