CID 137139709

3-deacetyl-3-(1-hydroxyethyl)-bacteriochlorophyllide g

Structural Information

Molecular Formula
C35H38N4O6
SMILES
C/C=C/1\[C@H](C2=CC3=NC(=CC4=NC(=C5C(=C(C6=C5NC(=C6C)C=C1N2)O)C(=O)OC)[C@H]([C@@H]4C)CCC(=O)O)C(=C3C(C)O)C)C
InChI
InChI=1S/C35H38N4O6/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21/h8,11-15,18,20,36,39-40,43H,9-10H2,1-7H3,(H,41,42)/b19-8+,21-13?,23-11?,25-12?,32-30?/t14-,15+,18?,20+/m1/s1
InChIKey
JBOVBKPQZDXXNF-NMRQORRDSA-N
Compound name
3-[(11E,12R,21S,22S)-11-ethylidene-4-hydroxy-16-(1-hydroxyethyl)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,13,15(24),16,18,20(23)-decaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

610.2791 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.28638 244.8
[M+Na]+ 633.26832 250.0
[M-H]- 609.27182 242.5
[M+NH4]+ 628.31292 253.1
[M+K]+ 649.24226 248.0
[M+H-H2O]+ 593.27636 248.9
[M+HCOO]- 655.27730 247.5
[M+CH3COO]- 669.29295 247.8
[M+Na-2H]- 631.25377 248.9
[M]+ 610.27855 254.0
[M]- 610.27965 254.0
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.