CID 30124

Protochlorophyllide a

Structural Information

Molecular Formula
C35H34N4O5
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(=C(C(=N5)C=C6C(=C(C(=C2)N6)C=C)C)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C
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/h8,12-14,31,36,42H,1,9-11H2,2-7H3,(H,40,41)
InChIKey
BNIWDPZVJGJGSV-UHFFFAOYSA-N
Compound name
3-(16-ethenyl-11-ethyl-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)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

291
References

72
Patents

590.2529 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.260176 241.8
[M+Na]+ 613.242118 250.3
[M-H]- 589.245624 242.5
[M+NH4]+ 608.286723 252.3
[M+K]+ 629.216058 247.4
[M+H-H2O]+ 573.250160 244.4
[M+HCOO]- 635.251101 250.6
[M+CH3COO]- 649.266751 247.0
[M+Na-2H]- 611.227566 230.9
[M]+ 590.25235142 255.6
[M]- 590.25344858 255.6
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.