CID 137139694

(31r)-8,12-diethylbacteriochlorophyllide c

Structural Information

Molecular Formula
C35H40N4O4
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)CC)C
InChI
InChI=1S/C35H40N4O4/c1-8-20-15(3)24-13-27-30(19(7)40)17(5)33(38-27)18(6)32-16(4)22(10-11-29(42)43)34(39-32)23-12-28(41)31-21(9-2)26(37-35(23)31)14-25(20)36-24/h12-14,16,19,22,37,39-41H,8-11H2,1-7H3,(H,42,43)/t16-,19+,22-/m0/s1
InChIKey
VAKFCYKTEFQFMG-NBCNXNJRSA-N
Compound name
3-[(21S,22S)-11,26-diethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,19,21-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

2
References

0
Patents

580.30493 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.31221 241.5
[M+Na]+ 603.29415 248.5
[M-H]- 579.29765 239.6
[M+NH4]+ 598.33875 251.5
[M+K]+ 619.26809 244.9
[M+H-H2O]+ 563.30219 244.7
[M+HCOO]- 625.30313 246.1
[M+CH3COO]- 639.31878 245.4
[M+Na-2H]- 601.27960 229.1
[M]+ 580.30438 251.4
[M]- 580.30548 251.4
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.