CID 135410866

Chlorophyll c2

Structural Information

Molecular Formula
C35H30N4O5
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C5=C(C(C(=C6C(=C(C(=N6)C=C1N2)C)/C=C/C(=O)O)C5=N4)C(=O)OC)O)C)C(=C3C)C=C)C=C
InChI
InChI=1S/C35H30N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8-14,31,36,42H,1-2H2,3-7H3,(H,40,41)/b11-10+,22-12?,26-13?,27-14?,32-30?
InChIKey
RQEYSTIZIJSUHA-CBYHPJMRSA-N
Compound name
(E)-3-[11,16-bis(ethenyl)-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

218
Patents

586.2216 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.22888 241.0
[M+Na]+ 609.21082 250.0
[M-H]- 585.21432 241.7
[M+NH4]+ 604.25542 251.5
[M+K]+ 625.18476 246.1
[M+H-H2O]+ 569.21886 243.7
[M+HCOO]- 631.21980 250.1
[M+CH3COO]- 645.23545 246.3
[M+Na-2H]- 607.19627 230.0
[M]+ 586.22105 253.5
[M]- 586.22215 253.5
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.