CID 136804132

3v[e,m]-bacteriochlorophyllide d

Structural Information

Molecular Formula
C33H34N4O3
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C=C4O)C)C
InChI
InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,11-14,17,21,36-38H,1,8-10H2,2-6H3,(H,39,40)/t17-,21-/m0/s1
InChIKey
WKLPFSFDGGZQOO-UWJYYQICSA-N
Compound name
3-[(21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-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

2
References

0
Patents

534.26306 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.27034 229.2
[M+Na]+ 557.25228 238.1
[M-H]- 533.25578 228.2
[M+NH4]+ 552.29688 241.5
[M+K]+ 573.22622 233.1
[M+H-H2O]+ 517.26032 231.3
[M+HCOO]- 579.26126 237.0
[M+CH3COO]- 593.27691 234.6
[M+Na-2H]- 555.23773 218.7
[M]+ 534.26251 238.4
[M]- 534.26361 238.4
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.