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]+ 613.302076 263.8
[M+Na]+ 635.284018 274.6
[M-H]- 611.287524 262.6
[M+NH4]+ 630.328623 267.0
[M+K]+ 651.257958 271.8
[M+H-H2O]+ 595.292060 244.1
[M+HCOO]- 657.293001 267.9
[M+CH3COO]- 671.308651 270.7
[M+Na-2H]- 633.269466 251.5
[M]+ 612.29425142 281.6
[M]- 612.29534858 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.