CID 146684871

Anacyclamide e10

Structural Information

Molecular Formula
C53H74N12O13
SMILES
C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CC=C(C=C4)O)C(C)C)CC5=CC=CC=C5)CC(=O)N)CCC(=O)N)CC(C)C
InChI
InChI=1S/C53H74N12O13/c1-28(2)23-35-48(73)58-34(19-20-41(54)67)46(71)60-38(26-42(55)68)49(74)59-36(24-31-11-7-6-8-12-31)45(70)56-27-43(69)63-44(29(3)4)53(78)65-22-10-14-40(65)51(76)62-37(25-32-15-17-33(66)18-16-32)47(72)57-30(5)52(77)64-21-9-13-39(64)50(75)61-35/h6-8,11-12,15-18,28-30,34-40,44,66H,9-10,13-14,19-27H2,1-5H3,(H2,54,67)(H2,55,68)(H,56,70)(H,57,72)(H,58,73)(H,59,74)(H,60,71)(H,61,75)(H,62,76)(H,63,69)/t30-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1
InChIKey
IECYCJGUKYTYQQ-KICVKIPVSA-N
Compound name
3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-24-(2-amino-2-oxoethyl)-21-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-15-propan-2-yl-1,4,7,13,16,19,22,25,28,31-decazatricyclo[31.3.0.09,13]hexatriacontan-27-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1086.5498 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.5571 293.2
[M+Na]+ 1109.5390 294.6
[M-H]- 1085.5425 280.2
[M+NH4]+ 1104.5836 288.5
[M+K]+ 1125.5130 276.8
[M+H-H2O]+ 1069.5471 259.1
[M+HCOO]- 1131.5480 288.7
[M+CH3COO]- 1145.5637 290.9
[M+Na-2H]- 1107.5245 288.5
[M]+ 1086.5493 298.8
[M]- 1086.5503 298.8
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.