CID 137181295

(31r)-8-ethyl-71,71-dihydroxy-12-methylbacteriochlorophyllide c

Structural Information

Molecular Formula
C34H38N4O6
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=C(C6=NC(=C2)C(=C6C)[C@@H](C)O)C)N5)C)CCC(=O)O)C=C4O)C)C(O)O
InChI
InChI=1S/C34H38N4O6/c1-7-18-22-11-21-14(3)28-25(40)10-20(33(28)36-21)32-19(8-9-26(41)42)13(2)30(38-32)16(5)31-15(4)27(17(6)39)23(37-31)12-24(35-22)29(18)34(43)44/h10-13,17,19,34,36,38-40,43-44H,7-9H2,1-6H3,(H,41,42)/t13-,17+,19-/m0/s1
InChIKey
QATUGFGWHNMOCD-IRWQIABSSA-N
Compound name
3-[(21S,22S)-12-(dihydroxymethyl)-11-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-17,19,21,26-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

598.2791 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.286376 261.3
[M+Na]+ 621.268318 272.0
[M-H]- 597.271824 260.1
[M+NH4]+ 616.312923 264.5
[M+K]+ 637.242258 269.3
[M+H-H2O]+ 581.276360 241.6
[M+HCOO]- 643.277301 265.3
[M+CH3COO]- 657.292951 268.2
[M+Na-2H]- 619.253766 248.9
[M]+ 598.27855142 278.9
[M]- 598.27964858 278.9
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.