CID 137139719

12-ethyl-8-propylbacteriochlorophyllide c

Structural Information

Molecular Formula
C36H42N4O4
SMILES
CCCC1=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
InChI
InChI=1S/C36H42N4O4/c1-8-10-22-16(3)25-14-28-31(20(7)41)18(5)34(39-28)19(6)33-17(4)23(11-12-30(43)44)35(40-33)24-13-29(42)32-21(9-2)26(38-36(24)32)15-27(22)37-25/h13-15,17,20,23,38,40-42H,8-12H2,1-7H3,(H,43,44)/t17-,20+,23-/m0/s1
InChIKey
QTBVJXGHENMHJJ-WGGBDISSSA-N
Compound name
3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-11-propyl-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

2
References

0
Patents

594.3206 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.32788 248.1
[M+Na]+ 617.30982 256.9
[M+NH4]+ 612.35442 251.6
[M+K]+ 633.28376 260.6
[M-H]- 593.31332 245.6
[M+Na-2H]- 615.29527 239.2
[M]+ 594.32005 248.3
[M]- 594.32115 248.3
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.