CID 137139701

(31r)-8,12-diethylbacteriochlorophyllide e

Structural Information

Molecular Formula
C35H38N4O5
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)C=O
InChI
InChI=1S/C35H38N4O5/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/h11-15,18,21,37,39,41-42H,7-10H2,1-6H3,(H,43,44)/t15-,18+,21-/m0/s1
InChIKey
SFGWRAUAXJYQQH-KLHJMIIUSA-N
Compound name
3-[(21S,22S)-11,26-diethyl-12-formyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-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

594.28424 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.29152 242.5
[M+Na]+ 617.27346 249.1
[M-H]- 593.27696 240.6
[M+NH4]+ 612.31806 251.7
[M+K]+ 633.24740 246.0
[M+H-H2O]+ 577.28150 245.9
[M+HCOO]- 639.28244 247.3
[M+CH3COO]- 653.29809 246.2
[M+Na-2H]- 615.25891 230.7
[M]+ 594.28369 253.0
[M]- 594.28479 253.0
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.