CID 137139720

12-ethyl-71-hydroxy-8-isobutylbacteriochlorophyllide c

Structural Information

Molecular Formula
C37H44N4O5
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)CO)CC(C)C
InChI
InChI=1S/C37H44N4O5/c1-8-21-26-13-27-23(11-16(2)3)25(15-42)28(38-27)14-29-32(20(7)43)18(5)35(40-29)19(6)34-17(4)22(9-10-31(45)46)36(41-34)24-12-30(44)33(21)37(24)39-26/h12-14,16-17,20,22,39,41-44H,8-11,15H2,1-7H3,(H,45,46)/t17-,20?,22-/m0/s1
InChIKey
GRYPJDMFMHHLEU-BGKUMUJYSA-N
Compound name
3-[(21S,22S)-26-ethyl-4-hydroxy-16-(1-hydroxyethyl)-12-(hydroxymethyl)-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

624.3312 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.33848 251.1
[M+Na]+ 647.32042 255.6
[M-H]- 623.32392 247.9
[M+NH4]+ 642.36502 258.5
[M+K]+ 663.29436 253.2
[M+H-H2O]+ 607.32846 254.9
[M+HCOO]- 669.32940 252.8
[M+CH3COO]- 683.34505 253.2
[M+Na-2H]- 645.30587 256.1
[M]+ 624.33065 260.7
[M]- 624.33175 260.7
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.