CID 215190

N-propylphalloidin

Structural Information

Molecular Formula
C38H54N8O11S
SMILES
CCCN1C2=CC=CC=C2C3=C1SCC4C(=O)N5CC(CC5C(=O)NC(C(=O)NC(C3)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)C(C)O)C)CC(C)(CO)O)C)O
InChI
InChI=1S/C38H54N8O11S/c1-6-11-45-27-10-8-7-9-22(27)23-13-24-32(52)42-25(14-38(5,57)17-47)33(53)39-19(3)31(51)44-29(20(4)48)35(55)43-26(16-58-37(23)45)36(56)46-15-21(49)12-28(46)34(54)40-18(2)30(50)41-24/h7-10,18-21,24-26,28-29,47-49,57H,6,11-17H2,1-5H3,(H,39,53)(H,40,54)(H,41,50)(H,42,52)(H,43,55)(H,44,51)
InChIKey
LHCDMVIFIRLGBK-UHFFFAOYSA-N
Compound name
28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-10-propyl-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

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.37058 283.9
[M+Na]+ 853.35252 290.3
[M+NH4]+ 848.39712 286.8
[M+K]+ 869.32646 289.4
[M-H]- 829.35602 281.9
[M+Na-2H]- 851.33797 287.9
[M]+ 830.36275 285.6
[M]- 830.36385 285.6
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.