CID 171277

Phallacidin, 3-(4-hydroxy-l-leucine)-

Structural Information

Molecular Formula
C37H50N8O12S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(C)O)C(C)C)C(C(=O)O)O
InChI
InChI=1S/C37H50N8O12S/c1-15(2)25-32(52)44-26(27(47)36(55)56)33(53)41-23-14-58-34-19(18-8-6-7-9-20(18)42-34)11-21(29(49)40-22(30(50)43-25)12-37(4,5)57)39-28(48)16(3)38-31(51)24-10-17(46)13-45(24)35(23)54/h6-9,15-17,21-27,42,46-47,57H,10-14H2,1-5H3,(H,38,51)(H,39,48)(H,40,49)(H,41,53)(H,43,50)(H,44,52)(H,55,56)
InChIKey
LAVFLHFIXHMDLZ-UHFFFAOYSA-N
Compound name
2-hydroxy-2-[18-hydroxy-28-(2-hydroxy-2-methylpropyl)-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

830.3269 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.33418 280.0
[M+Na]+ 853.31612 284.8
[M-H]- 829.31962 266.8
[M+NH4]+ 848.36072 276.3
[M+K]+ 869.29006 264.4
[M+H-H2O]+ 813.32416 249.4
[M+HCOO]- 875.32510 277.0
[M+CH3COO]- 889.34075 279.7
[M+Na-2H]- 851.30157 266.2
[M]+ 830.32635 284.8
[M]- 830.32745 284.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe