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 245.4
[M+Na]+ 617.30982 251.9
[M-H]- 593.31332 243.3
[M+NH4]+ 612.35442 254.9
[M+K]+ 633.28376 248.2
[M+H-H2O]+ 577.31786 248.5
[M+HCOO]- 639.31880 249.7
[M+CH3COO]- 653.33445 248.9
[M+Na-2H]- 615.29527 232.6
[M]+ 594.32005 255.5
[M]- 594.32115 255.5
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.