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 242.8
[M+Na]+ 619.28909 248.8
[M-H]- 595.29259 239.9
[M+NH4]+ 614.33369 251.5
[M+K]+ 635.26303 245.9
[M+H-H2O]+ 579.29713 246.5
[M+HCOO]- 641.29807 246.2
[M+CH3COO]- 655.31372 246.0
[M+Na-2H]- 617.27454 230.9
[M]+ 596.29932 252.6
[M]- 596.30042 252.6
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.