CID 137139727

12-ethyl-8-propylbacteriochlorophyll d

Structural Information

Molecular Formula
C50H64N4O4
SMILES
CCCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C(C)O)N5)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C=C4O)CC)C
InChI
InChI=1S/C50H64N4O4/c1-11-15-36-31(7)39-26-44-47(34(10)55)33(9)41(52-44)25-40-32(8)37(20-21-46(57)58-23-22-30(6)19-14-18-29(5)17-13-16-28(3)4)49(53-40)38-24-45(56)48-35(12-2)42(54-50(38)48)27-43(36)51-39/h16,18,22,24-27,32,34,37,53-56H,11-15,17,19-21,23H2,1-10H3/b29-18+,30-22+,40-25?,43-27?,44-26?,49-38?/t32-,34?,37-/m0/s1
InChIKey
HTXUOIJNGOJXNG-YLGQIXLXSA-N
Compound name
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12,17,21-trimethyl-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]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

784.49274 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.50002 297.7
[M+Na]+ 807.48196 296.8
[M-H]- 783.48546 294.1
[M+NH4]+ 802.52656 299.5
[M+K]+ 823.45590 292.3
[M+H-H2O]+ 767.49000 299.6
[M+HCOO]- 829.49094 296.1
[M+CH3COO]- 843.50659 287.3
[M+Na-2H]- 805.46741 281.2
[M]+ 784.49219 307.9
[M]- 784.49329 307.9
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.