CID 137139706

(31r)-8-ethyl-12-methylbacteriochlorophyll c

Structural Information

Molecular Formula
C49H62N4O4
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)C)C
InChI
InChI=1S/C49H62N4O4/c1-12-35-29(6)38-25-41-44(34(11)54)32(9)47(52-41)33(10)46-30(7)36(19-20-43(56)57-22-21-28(5)18-14-17-27(4)16-13-15-26(2)3)48(53-46)37-23-42(55)45-31(8)39(51-49(37)45)24-40(35)50-38/h15,17,21,23-25,30,34,36,51,53-55H,12-14,16,18-20,22H2,1-11H3/b27-17+,28-21+,40-24?,41-25?,46-33?,48-37?/t30-,34+,36-/m0/s1
InChIKey
STUBGUTZEVQHHE-XGOBONRHSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-[(21S,22S)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,19,21,26-pentamethyl-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

770.4771 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.48438 292.0
[M+Na]+ 793.46632 297.7
[M+NH4]+ 788.51092 292.7
[M+K]+ 809.44026 287.3
[M-H]- 769.46982 288.6
[M+Na-2H]- 791.45177 278.3
[M]+ 770.47655 291.3
[M]- 770.47765 291.3
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.