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 286.6
[M+Na]+ 853.35252 292.5
[M-H]- 829.35602 272.2
[M+NH4]+ 848.39712 282.8
[M+K]+ 869.32646 271.2
[M+H-H2O]+ 813.36056 256.6
[M+HCOO]- 875.36150 283.4
[M+CH3COO]- 889.37715 286.0
[M+Na-2H]- 851.33797 271.4
[M]+ 830.36275 288.9
[M]- 830.36385 288.9
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.