CID 198474

1-glycinephalloidin

Structural Information

Molecular Formula
C34H46N8O11S
SMILES
C[C@H]1C(=O)NC2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)C[C@](C)(CO)O)[C@H](C)O
InChI
InChI=1S/C34H46N8O11S/c1-15-27(47)37-21-9-19-18-6-4-5-7-20(18)40-32(19)54-13-23(33(52)42-12-17(45)8-24(42)30(50)36-15)39-31(51)26(16(2)44)41-25(46)11-35-28(48)22(38-29(21)49)10-34(3,53)14-43/h4-7,15-17,21-24,26,40,43-45,53H,8-14H2,1-3H3,(H,35,48)(H,36,50)(H,37,47)(H,38,49)(H,39,51)(H,41,46)/t15-,16-,17-,21?,22-,23-,24-,26+,34+/m0/s1
InChIKey
UXMQFNZFEJEMIG-OGOVDGMBSA-N
Compound name
(14R,18S,20S,23S,28S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23-methyl-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

774.30066 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.30794 273.0
[M+Na]+ 797.28988 278.1
[M-H]- 773.29338 257.8
[M+NH4]+ 792.33448 268.8
[M+K]+ 813.26382 258.8
[M+H-H2O]+ 757.29792 242.5
[M+HCOO]- 819.29886 269.7
[M+CH3COO]- 833.31451 272.6
[M+Na-2H]- 795.27533 256.6
[M]+ 774.30011 274.1
[M]- 774.30121 274.1
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.