CID 171990393

Hassallidin unamned

Structural Information

Molecular Formula
C70H114N10O28
SMILES
CCCCCCCCCCCCCCCC(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(=CC)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)C(C)O)C)O)OC4C(C(C(CO4)O)O)O
InChI
InChI=1S/C70H114N10O28/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-45(107-69-58(93)54(89)44(86)33-104-69)56(91)67(102)77-50(35(4)83)64(99)79-52-37(6)105-68(103)51(36(5)84)78-66(101)53(38(7)106-70-59(94)57(92)55(90)46(32-81)108-70)80(8)48(88)31-72-60(95)42(28-29-47(71)87)74-61(96)41(10-2)73-62(97)43(30-39-24-26-40(85)27-25-39)75-63(98)49(34(3)82)76-65(52)100/h10,24-27,34-38,42-46,49-59,69-70,81-86,89-94H,9,11-23,28-33H2,1-8H3,(H2,71,87)(H,72,95)(H,73,97)(H,74,96)(H,75,98)(H,76,100)(H,77,102)(H,78,101)(H,79,99)
InChIKey
PDJOXPMZUMXALX-UHFFFAOYSA-N
Compound name
N-[1-[[12-(3-amino-3-oxopropyl)-15-ethylidene-3,21-bis(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-hydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoctadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1542.7804 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1543.7877 356.4
[M+Na]+ 1565.7696 350.7
[M-H]- 1541.7731 354.5
[M+NH4]+ 1560.8142 351.9
[M+K]+ 1581.7436 335.2
[M+H-H2O]+ 1525.7777 331.1
[M+HCOO]- 1587.7786 350.5
[M+CH3COO]- 1601.7943 351.0
[M+Na-2H]- 1563.7551 378.8
[M]+ 1542.7799 348.0
[M]- 1542.7809 348.0
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.