CID 135926558

Gg-chlorophyll a

Structural Information

Molecular Formula
C55H68N4O5
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C4O)C(=O)OC)C)C
InChI
InChI=1S/C55H68N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,18,20,22,26,28-30,37,41,58-59,61H,1,14-17,19,21,23-25,27H2,2-12H3/b32-20+,33-22+,34-26+,44-28?,46-29?,47-30?,52-50?/t37-,41-/m0/s1
InChIKey
MWVMCYQYZOGYAQ-QHGJVZQJSA-N
Compound name
methyl (21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]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-undecaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

864.519 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.52628 296.6
[M+Na]+ 887.50822 307.9
[M-H]- 863.51172 299.4
[M+NH4]+ 882.55282 301.0
[M+K]+ 903.48216 299.5
[M+H-H2O]+ 847.51626 275.9
[M+HCOO]- 909.51720 301.1
[M+CH3COO]- 923.53285 301.6
[M+Na-2H]- 885.49367 289.6
[M]+ 864.51845 323.4
[M]- 864.51955 323.4
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.