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 249.8
[M+Na]+ 631.32546 255.3
[M-H]- 607.32896 247.6
[M+NH4]+ 626.37006 258.6
[M+K]+ 647.29940 252.2
[M+H-H2O]+ 591.33350 253.2
[M+HCOO]- 653.33444 252.8
[M+CH3COO]- 667.35009 252.7
[M+Na-2H]- 629.31091 235.7
[M]+ 608.33569 259.6
[M]- 608.33679 259.6
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.