CID 16072305

Pd008647

Structural Information

Molecular Formula
C56H79N9O13
SMILES
CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC3CC(CNC(=O)[C@@H]4[C@H]([C@H](CN4C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)O)[C@@H](CC6=CC=CC=C6)O)CO)C)O)NCCN
InChI
InChI=1S/C56H79N9O13/c1-4-5-6-7-8-12-25-78-41-21-19-37(20-22-41)36-15-17-38(18-16-36)50(71)60-42-27-39(58-24-23-57)29-59-54(75)48-49(70)33(2)30-65(48)55(76)43(32-66)61-53(74)47(45(69)26-35-13-10-9-11-14-35)63-52(73)44-28-40(68)31-64(44)56(77)46(34(3)67)62-51(42)72/h9-11,13-22,33-34,39-40,42-49,58,66-70H,4-8,12,23-32,57H2,1-3H3,(H,59,75)(H,60,71)(H,61,74)(H,62,72)(H,63,73)/t33-,34+,39?,40+,42?,43+,44-,45+,46-,47-,48-,49-/m0/s1
InChIKey
JYBUOENGZWTZGU-JZCGONIASA-N
Compound name
N-[(3R,6S,9S,11R,15S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-6-[(1R)-1-hydroxy-2-phenylethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

1085.5797 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1086.5870 311.5
[M+Na]+ 1108.5689 315.8
[M-H]- 1084.5724 303.6
[M+NH4]+ 1103.6135 309.8
[M+K]+ 1124.5429 302.5
[M+H-H2O]+ 1068.5770 280.1
[M+HCOO]- 1130.5779 309.6
[M+CH3COO]- 1144.5936 311.4
[M+Na-2H]- 1106.5544 317.5
[M]+ 1085.5792 324.0
[M]- 1085.5802 324.0
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.