CID 215192

Carbamoylmethylphalloidin

Structural Information

Molecular Formula
C37H51N9O12S
SMILES
CC1C(=O)NC2CC3=C(N(C4=CC=CC=C34)CC(=O)N)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O
InChI
InChI=1S/C37H51N9O12S/c1-16-29(51)41-22-10-21-20-7-5-6-8-25(20)46(13-27(38)50)36(21)59-14-24(35(57)45-12-19(49)9-26(45)33(55)40-16)43-34(56)28(18(3)48)44-30(52)17(2)39-32(54)23(42-31(22)53)11-37(4,58)15-47/h5-8,16-19,22-24,26,28,47-49,58H,9-15H2,1-4H3,(H2,38,50)(H,39,54)(H,40,55)(H,41,51)(H,42,53)(H,43,56)(H,44,52)
InChIKey
UXZRNHZFLIRHHI-UHFFFAOYSA-N
Compound name
2-[28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-10-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.33777 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.34505 282.8
[M+Na]+ 868.32699 289.7
[M+NH4]+ 863.37159 286.5
[M+K]+ 884.30093 288.4
[M-H]- 844.33049 281.5
[M+Na-2H]- 866.31244 288.5
[M]+ 845.33722 285.2
[M]- 845.33832 285.2
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.