CID 198476

Phe1-phalloidin

Structural Information

Molecular Formula
C41H52N8O11S
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)[C@@H](NC(=O)[C@@H](NC2=O)C[C@](C)(CO)O)CC6=CC=CC=C6)[C@H](C)O
InChI
InChI=1S/C41H52N8O11S/c1-20-33(53)43-28-15-25-24-11-7-8-12-26(24)47-39(25)61-18-30(40(59)49-17-23(52)14-31(49)37(57)42-20)46-38(58)32(21(2)51)48-35(55)27(13-22-9-5-4-6-10-22)44-36(56)29(45-34(28)54)16-41(3,60)19-50/h4-12,20-21,23,27-32,47,50-52,60H,13-19H2,1-3H3,(H,42,57)(H,43,53)(H,44,56)(H,45,54)(H,46,58)(H,48,55)/t20-,21-,23-,27-,28?,29-,30-,31-,32+,41+/m0/s1
InChIKey
HOADYWPDKUSGJL-GDLIAKQWSA-N
Compound name
(14R,18S,20S,23S,28S,31S,34R)-31-benzyl-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

864.3476 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.35488 283.5
[M+Na]+ 887.33682 290.5
[M-H]- 863.34032 270.1
[M+NH4]+ 882.38142 280.5
[M+K]+ 903.31076 269.7
[M+H-H2O]+ 847.34486 252.4
[M+HCOO]- 909.34580 281.1
[M+CH3COO]- 923.36145 283.7
[M+Na-2H]- 885.32227 269.2
[M]+ 864.34705 290.2
[M]- 864.34815 290.2
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.