CID 146683655

Hassallidin e

Structural Information

Molecular Formula
C64H103N11O24
SMILES
CCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)/C(=C/C)/NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)CO)O)O)O)CCC(=O)N)C)O)O
InChI
InChI=1S/C64H103N11O24/c1-8-10-11-12-13-14-15-16-17-18-19-20-42(80)51(84)62(95)73-48(33(4)78)59(92)74-49-34(5)97-63(96)40(26-28-45(66)82)70-61(94)50(35(6)98-64-54(87)53(86)52(85)43(31-76)99-64)75(7)46(83)30-67-55(88)39(25-27-44(65)81)69-56(89)38(9-2)68-57(90)41(29-36-21-23-37(79)24-22-36)71-58(91)47(32(3)77)72-60(49)93/h9,21-24,32-35,39-43,47-54,64,76-80,84-87H,8,10-20,25-31H2,1-7H3,(H2,65,81)(H2,66,82)(H,67,88)(H,68,90)(H,69,89)(H,70,94)(H,71,91)(H,72,93)(H,73,95)(H,74,92)/b38-9-
InChIKey
OGTUEIHKAQMBTH-JOEVVLMGSA-N
Compound name
N-[1-[[(15Z)-3,12-bis(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,3-dihydroxyhexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1409.7178 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1410.7251 349.2
[M+Na]+ 1432.7070 342.6
[M-H]- 1408.7105 345.1
[M+NH4]+ 1427.7516 343.9
[M+K]+ 1448.6810 326.7
[M+H-H2O]+ 1392.7151 320.3
[M+HCOO]- 1454.7160 342.7
[M+CH3COO]- 1468.7317 343.5
[M+Na-2H]- 1430.6925 369.7
[M]+ 1409.7173 343.8
[M]- 1409.7183 343.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.