CID 137181294

71-dihydroxychlorophyllide a

Structural Information

Molecular Formula
C35H36N4O7
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C(=C4O)C(=O)OC)C)C(O)O
InChI
InChI=1S/C35H36N4O7/c1-7-17-14(3)20-11-21-15(4)19(9-10-26(40)41)31(38-21)29-30(35(45)46-6)33(42)27-16(5)22(39-32(27)29)12-24-18(8-2)28(34(43)44)25(37-24)13-23(17)36-20/h7,11-13,15,19,34,38-39,42-44H,1,8-10H2,2-6H3,(H,40,41)/t15-,19-/m0/s1
InChIKey
FHGXBPDITSZJJS-KXBFYZLASA-N
Compound name
3-[(21S,22S)-12-(dihydroxymethyl)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-17,21,26-trimethyl-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

0
References

0
Patents

624.2584 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.26568 261.1
[M+Na]+ 647.24762 271.5
[M-H]- 623.25112 260.1
[M+NH4]+ 642.29222 264.2
[M+K]+ 663.22156 268.2
[M+H-H2O]+ 607.25566 241.5
[M+HCOO]- 669.25660 265.1
[M+CH3COO]- 683.27225 268.0
[M+Na-2H]- 645.23307 248.4
[M]+ 624.25785 278.2
[M]- 624.25895 278.2
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.