CID 137139678

(31r)-8,12-diethylbacteriochlorophyll c

Structural Information

Molecular Formula
C50H64N4O4
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)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C=C4O)CC)C
InChI
InChI=1S/C50H64N4O4/c1-12-35-30(7)39-25-42-45(34(11)55)32(9)48(53-42)33(10)47-31(8)37(20-21-44(57)58-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)49(54-47)38-24-43(56)46-36(13-2)41(52-50(38)46)26-40(35)51-39/h16,18,22,24-26,31,34,37,52,54-56H,12-15,17,19-21,23H2,1-11H3/b28-18+,29-22+,40-26?,42-25?,47-33?,49-38?/t31-,34+,37-/m0/s1
InChIKey
PZOKGPORMLRRJT-NJLPLNGFSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-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]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

784.49274 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.50002 298.8
[M+Na]+ 807.48196 298.6
[M-H]- 783.48546 295.6
[M+NH4]+ 802.52656 300.9
[M+K]+ 823.45590 294.1
[M+H-H2O]+ 767.49000 301.2
[M+HCOO]- 829.49094 297.2
[M+CH3COO]- 843.50659 288.5
[M+Na-2H]- 805.46741 282.4
[M]+ 784.49219 309.4
[M]- 784.49329 309.4
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.