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 295.7
[M+Na]+ 807.48196 301.2
[M+NH4]+ 802.52656 296.2
[M+K]+ 823.45590 290.0
[M-H]- 783.48546 292.2
[M+Na-2H]- 805.46741 281.1
[M]+ 784.49219 294.9
[M]- 784.49329 294.9
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.