CID 443432

Divinyl chlorophyllide a

Structural Information

Molecular Formula
C35H34N4O5
SMILES
C[C@H]1[C@@H](C2=C3[C@H](C(=C4C3=NC(=C4C)C=C5C(=C(C(=N5)C=C6C(=C(C(=N6)C=C1N2)C)C=C)C)C=C)O)C(=O)OC)CCC(=O)O
InChI
InChI=1S/C35H34N4O5/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/h8-9,12-14,17,21,31,38,42H,1-2,10-11H2,3-7H3,(H,40,41)/t17-,21-,31+/m0/s1
InChIKey
QZYLVECMEHAJSZ-LDCXZXNSSA-N
Compound name
3-[(3R,21S,22S)-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(24),19-undecaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

590.2529 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.26018 244.7
[M+Na]+ 613.24212 253.5
[M+NH4]+ 608.28672 247.7
[M+K]+ 629.21606 257.4
[M-H]- 589.24562 241.8
[M+Na-2H]- 611.22757 235.9
[M]+ 590.25235 244.7
[M]- 590.25345 244.7
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.