CID 135926560

3-hydroxyethylbacteriochlorophyllide

Structural Information

Molecular Formula
C35H40N4O6
SMILES
CC[C@@H]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/C35H40N4O6/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/h11-15,18-20,36,39-40,43H,8-10H2,1-7H3,(H,41,42)/t14-,15+,18?,19-,20+/m1/s1
InChIKey
LZOOLMWGGUIXGC-SVVLGYAFSA-N
Compound name
3-[(11R,12R,21S,22S)-11-ethyl-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

0
References

0
Patents

612.2948 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30208 247.6
[M+Na]+ 635.28402 254.5
[M+NH4]+ 630.32862 249.8
[M+K]+ 651.25796 260.5
[M-H]- 611.28752 243.9
[M+Na-2H]- 633.26947 237.5
[M]+ 612.29425 247.0
[M]- 612.29535 247.0
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.