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]+ 625.265676 261.1
[M+Na]+ 647.247618 271.5
[M-H]- 623.251124 260.1
[M+NH4]+ 642.292223 264.2
[M+K]+ 663.221558 268.2
[M+H-H2O]+ 607.255660 241.5
[M+HCOO]- 669.256601 265.1
[M+CH3COO]- 683.272251 268.0
[M+Na-2H]- 645.233066 248.4
[M]+ 624.25785142 278.2
[M]- 624.25894858 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.