CID 137139684

(31r)-8,12-diethyl-71-hydroxybacteriochlorophyllide c

Structural Information

Molecular Formula
C35H40N4O5
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)CO
InChI
InChI=1S/C35H40N4O5/c1-7-19-23(14-40)26-13-27-30(18(6)41)16(4)33(38-27)17(5)32-15(3)21(9-10-29(43)44)34(39-32)22-11-28(42)31-20(8-2)25(37-35(22)31)12-24(19)36-26/h11-13,15,18,21,37,39-42H,7-10,14H2,1-6H3,(H,43,44)/t15-,18+,21-/m0/s1
InChIKey
YTPXZAVOOJGEKC-KLHJMIIUSA-N
Compound name
3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-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

596.29987 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.30715 246.7
[M+Na]+ 619.28909 254.7
[M+NH4]+ 614.33369 249.5
[M+K]+ 635.26303 259.5
[M-H]- 595.29259 243.5
[M+Na-2H]- 617.27454 237.2
[M]+ 596.29932 246.5
[M]- 596.30042 246.5
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.