CID 11679714

Aminocandin

Structural Information

Molecular Formula
C56H79N9O14
SMILES
CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@H]3CC(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=C(C=C6)O)O)CO)C)O)NCCN
InChI
InChI=1S/C56H79N9O14/c1-4-5-6-7-8-9-24-79-41-20-16-36(17-21-41)35-12-14-37(15-13-35)50(72)60-42-26-38(58-23-22-57)28-59-54(76)48-49(71)32(2)29-65(48)55(77)43(31-66)61-53(75)47(45(70)25-34-10-18-39(68)19-11-34)63-52(74)44-27-40(69)30-64(44)56(78)46(33(3)67)62-51(42)73/h10-21,32-33,38,40,42-49,58,66-71H,4-9,22-31,57H2,1-3H3,(H,59,76)(H,60,72)(H,61,75)(H,62,73)(H,63,74)/t32-,33+,38?,40+,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1
InChIKey
UMNFJRNUJIBDSK-NMVZEWDOSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-20-(2-aminoethylamino)-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(hydroxymethyl)-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

11
References

720
Patents

1101.5747 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.5820 334.2
[M+Na]+ 1124.5639 340.1
[M+NH4]+ 1119.6085 338.9
[M+K]+ 1140.5379 336.9
[M-H]- 1100.5674 334.4
[M+Na-2H]- 1122.5494 345.0
[M]+ 1101.5742 338.3
[M]- 1101.5752 338.3
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

patents stripe