CID 137139726

(31r)-8-ethyl-12-methylbacteriochlorophyllide e

Structural Information

Molecular Formula
C34H36N4O5
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
InChI
InChI=1S/C34H36N4O5/c1-7-19-22(13-39)25-12-26-29(18(6)40)16(4)32(37-26)17(5)31-14(2)20(8-9-28(42)43)33(38-31)21-10-27(41)30-15(3)23(36-34(21)30)11-24(19)35-25/h10-14,18,20,36,38,40-41H,7-9H2,1-6H3,(H,42,43)/t14-,18+,20-/m0/s1
InChIKey
BXESUKCGPANDMN-QMIHWGKISA-N
Compound name
3-[(21S,22S)-11-ethyl-12-formyl-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

580.26855 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.27583 238.6
[M+Na]+ 603.25777 245.7
[M-H]- 579.26127 236.9
[M+NH4]+ 598.30237 248.4
[M+K]+ 619.23171 242.7
[M+H-H2O]+ 563.26581 242.1
[M+HCOO]- 625.26675 243.7
[M+CH3COO]- 639.28240 242.8
[M+Na-2H]- 601.24322 227.2
[M]+ 580.26800 248.9
[M]- 580.26910 248.9
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.