CID 137181300

12-ethyl-71,71-dihydroxy-8-isobutylbacteriochlorophyllide c

Structural Information

Molecular Formula
C37H44N4O6
SMILES
CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=N4)C(=C5[C@H]([C@@H](C(=C6C=C(C1=C6N2)O)N5)CCC(=O)O)C)C)C)C(C)O)C(O)O)CC(C)C
InChI
InChI=1S/C37H44N4O6/c1-8-20-24-13-25-22(11-15(2)3)31(37(46)47)27(38-25)14-26-30(19(7)42)17(5)34(40-26)18(6)33-16(4)21(9-10-29(44)45)35(41-33)23-12-28(43)32(20)36(23)39-24/h12-16,19,21,37,39,41-43,46-47H,8-11H2,1-7H3,(H,44,45)/t16-,19?,21-/m0/s1
InChIKey
IQFSBMSWPWGWRF-NUOXSBERSA-N
Compound name
3-[(21S,22S)-12-(dihydroxymethyl)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-17,19,21-trimethyl-11-(2-methylpropyl)-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

640.3261 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.33338 261.1
[M+Na]+ 663.31532 268.3
[M+NH4]+ 658.35992 264.2
[M+K]+ 679.28926 265.5
[M-H]- 639.31882 260.2
[M+Na-2H]- 661.30077 254.2
[M]+ 640.32555 262.7
[M]- 640.32665 262.7
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.