CID 135926554

3,8-divinyl chlorophyllide a

Structural Information

Molecular Formula
C35H34N4O5
SMILES
C[C@H]1[C@@H](C2=C3C(=C(C4=C3NC(=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/h8-9,12-14,17,21,38-39,42H,1-2,10-11H2,3-7H3,(H,40,41)/t17-,21-/m0/s1
InChIKey
HUCHKUVUFFHWAP-UWJYYQICSA-N
Compound name
3-[(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-1,3,5,8(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

1
References

0
Patents

590.2529 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.26018 241.8
[M+Na]+ 613.24212 249.4
[M-H]- 589.24562 241.0
[M+NH4]+ 608.28672 251.6
[M+K]+ 629.21606 245.6
[M+H-H2O]+ 573.25016 245.0
[M+HCOO]- 635.25110 248.2
[M+CH3COO]- 649.26675 246.1
[M+Na-2H]- 611.22757 230.0
[M]+ 590.25235 252.4
[M]- 590.25345 252.4
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.