CID 146684872

Anacyclamide e10p

Structural Information

Molecular Formula
C58H82N12O13
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)OCC=C(C)C)C(C)C)CC5=CC=CC=C5)CC(=O)N)CCC(=O)N)CC(C)C
InChI
InChI=1S/C58H82N12O13/c1-32(2)23-26-83-38-19-17-37(18-20-38)29-42-52(76)62-35(7)57(81)69-24-11-15-44(69)55(79)66-40(27-33(3)4)53(77)63-39(21-22-46(59)71)51(75)65-43(30-47(60)72)54(78)64-41(28-36-13-9-8-10-14-36)50(74)61-31-48(73)68-49(34(5)6)58(82)70-25-12-16-45(70)56(80)67-42/h8-10,13-14,17-20,23,33-35,39-45,49H,11-12,15-16,21-22,24-31H2,1-7H3,(H2,59,71)(H2,60,72)(H,61,74)(H,62,76)(H,63,77)(H,64,78)(H,65,75)(H,66,79)(H,67,80)(H,68,73)/t35-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
InChIKey
CQMWIKXUHZWYQN-NBASOOGUSA-N
Compound name
3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-24-(2-amino-2-oxoethyl)-21-benzyl-3-methyl-6-[[4-(3-methylbut-2-enoxy)phenyl]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

1154.6124 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1155.6197 306.1
[M+Na]+ 1177.6016 307.4
[M-H]- 1153.6051 294.2
[M+NH4]+ 1172.6462 301.6
[M+K]+ 1193.5756 288.3
[M+H-H2O]+ 1137.6097 271.4
[M+HCOO]- 1199.6106 301.5
[M+CH3COO]- 1213.6263 303.4
[M+Na-2H]- 1175.5871 302.6
[M]+ 1154.6119 313.5
[M]- 1154.6129 313.5
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.