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]+ 599.28638 261.3
[M+Na]+ 621.26832 272.0
[M-H]- 597.27182 260.1
[M+NH4]+ 616.31292 264.5
[M+K]+ 637.24226 269.3
[M+H-H2O]+ 581.27636 241.6
[M+HCOO]- 643.27730 265.3
[M+CH3COO]- 657.29295 268.2
[M+Na-2H]- 619.25377 248.9
[M]+ 598.27855 278.9
[M]- 598.27965 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.