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 263.8
[M+Na]+ 635.28402 274.6
[M-H]- 611.28752 262.6
[M+NH4]+ 630.32862 267.0
[M+K]+ 651.25796 271.8
[M+H-H2O]+ 595.29206 244.1
[M+HCOO]- 657.29300 267.9
[M+CH3COO]- 671.30865 270.7
[M+Na-2H]- 633.26947 251.5
[M]+ 612.29425 281.6
[M]- 612.29535 281.6
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.