CID 198475

1-l-leucinephalloidin

Structural Information

Molecular Formula
C38H54N8O11S
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)(CO)O)CC(C)C)C(C)O
InChI
InChI=1S/C38H54N8O11S/c1-17(2)10-24-32(52)45-29(19(4)48)35(55)43-27-15-58-36-22(21-8-6-7-9-23(21)44-36)12-25(31(51)42-26(33(53)41-24)13-38(5,57)16-47)40-30(50)18(3)39-34(54)28-11-20(49)14-46(28)37(27)56/h6-9,17-20,24-29,44,47-49,57H,10-16H2,1-5H3,(H,39,54)(H,40,50)(H,41,53)(H,42,51)(H,43,55)(H,45,52)
InChIKey
FHOQXKPQOFLLNX-UHFFFAOYSA-N
Compound name
28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-34-(1-hydroxyethyl)-23-methyl-31-(2-methylpropyl)-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-tetraene-15,21,24,26,29,32,35-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.3633 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.37058 284.1
[M+Na]+ 853.35252 289.5
[M-H]- 829.35602 270.1
[M+NH4]+ 848.39712 280.3
[M+K]+ 869.32646 269.0
[M+H-H2O]+ 813.36056 253.5
[M+HCOO]- 875.36150 280.9
[M+CH3COO]- 889.37715 283.6
[M+Na-2H]- 851.33797 269.6
[M]+ 830.36275 287.8
[M]- 830.36385 287.8
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.