CID 137139703

12-ethyl-8-isobutylbacteriochlorophyllide e

Structural Information

Molecular Formula
C37H42N4O5
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)C=O)CC(C)C
InChI
InChI=1S/C37H42N4O5/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/h12-17,20,22,39,41,43-44H,8-11H2,1-7H3,(H,45,46)/t17-,20?,22-/m0/s1
InChIKey
IBBFVECGYRCPEU-BGKUMUJYSA-N
Compound name
3-[(21S,22S)-26-ethyl-12-formyl-4-hydroxy-16-(1-hydroxyethyl)-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

622.3155 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.32278 250.8
[M+Na]+ 645.30472 255.9
[M-H]- 621.30822 248.6
[M+NH4]+ 640.34932 258.7
[M+K]+ 661.27866 253.2
[M+H-H2O]+ 605.31276 254.3
[M+HCOO]- 667.31370 253.9
[M+CH3COO]- 681.32935 253.4
[M+Na-2H]- 643.29017 237.3
[M]+ 622.31495 261.1
[M]- 622.31605 261.1
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.