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 295.1
[M+Na]+ 793.46632 295.4
[M-H]- 769.46982 292.1
[M+NH4]+ 788.51092 297.8
[M+K]+ 809.44026 291.0
[M+H-H2O]+ 753.47436 297.7
[M+HCOO]- 815.47530 293.9
[M+CH3COO]- 829.49095 286.2
[M+Na-2H]- 791.45177 279.8
[M]+ 770.47655 305.5
[M]- 770.47765 305.5
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.