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
3
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]+ 591.260176 241.8
[M+Na]+ 613.242118 249.4
[M-H]- 589.245624 241.0
[M+NH4]+ 608.286723 251.6
[M+K]+ 629.216058 245.6
[M+H-H2O]+ 573.250160 245.0
[M+HCOO]- 635.251101 248.2
[M+CH3COO]- 649.266751 246.1
[M+Na-2H]- 611.227566 230.0
[M]+ 590.25235142 252.4
[M]- 590.25344858 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.