CID 137139711

12-ethyl-8-isobutylbacteriochlorophyllide c

Structural Information

Molecular Formula
C37H44N4O4
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@@H](C)O)C)CC(C)C
InChI
InChI=1S/C37H44N4O4/c1-9-22-27-15-28-24(12-16(2)3)17(4)26(38-28)14-29-32(21(8)42)19(6)35(40-29)20(7)34-18(5)23(10-11-31(44)45)36(41-34)25-13-30(43)33(22)37(25)39-27/h13-16,18,21,23,39,41-43H,9-12H2,1-8H3,(H,44,45)/t18-,21+,23-/m0/s1
InChIKey
ZRXJRKHTXMKBDQ-ZEYPLWLESA-N
Compound name
3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-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

2
References

0
Patents

608.33624 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.34352 251.0
[M+Na]+ 631.32546 259.2
[M+NH4]+ 626.37006 254.2
[M+K]+ 647.29940 263.5
[M-H]- 607.32896 248.4
[M+Na-2H]- 629.31091 241.7
[M]+ 608.33569 251.0
[M]- 608.33679 251.0
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.