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 267.7
[M+Na]+ 663.31532 278.5
[M-H]- 639.31882 267.3
[M+NH4]+ 658.35992 271.2
[M+K]+ 679.28926 275.2
[M+H-H2O]+ 623.32336 247.8
[M+HCOO]- 685.32430 271.9
[M+CH3COO]- 699.33995 274.6
[M+Na-2H]- 661.30077 256.6
[M]+ 640.32555 287.9
[M]- 640.32665 287.9
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.