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 244.9
[M+Na]+ 635.28402 249.8
[M-H]- 611.28752 242.6
[M+NH4]+ 630.32862 253.2
[M+K]+ 651.25796 248.3
[M+H-H2O]+ 595.29206 249.0
[M+HCOO]- 657.29300 247.5
[M+CH3COO]- 671.30865 247.9
[M+Na-2H]- 633.26947 250.7
[M]+ 612.29425 254.8
[M]- 612.29535 254.8
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.