CID 146684868

Anacyclamide c10

Structural Information

Molecular Formula
C52H70N14O14
SMILES
C[C@H]1C(=O)N[C@H](C(=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)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CO)C(C)C)CC3=CC=CC=C3)CC(=O)N)CCC(=O)N)CC4=CNC5=CC=CC=C54)CCC(=O)N
InChI
InChI=1S/C52H70N14O14/c1-26(2)43-52(80)66-19-9-14-38(66)51(79)64-37(25-67)50(78)58-27(3)44(72)59-32(15-17-39(53)68)46(74)62-35(21-29-23-56-31-13-8-7-12-30(29)31)48(76)60-33(16-18-40(54)69)47(75)63-36(22-41(55)70)49(77)61-34(20-28-10-5-4-6-11-28)45(73)57-24-42(71)65-43/h4-8,10-13,23,26-27,32-38,43,56,67H,9,14-22,24-25H2,1-3H3,(H2,53,68)(H2,54,69)(H2,55,70)(H,57,73)(H,58,78)(H,59,72)(H,60,76)(H,61,77)(H,62,74)(H,63,75)(H,64,79)(H,65,71)/t27-,32-,33-,34-,35-,36-,37-,38-,43-/m0/s1
InChIKey
COQVACBVGPOPNC-PNZSFUNOSA-N
Compound name
3-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-9-benzyl-27-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-21-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1114.5197 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.5270 287.3
[M+Na]+ 1137.5089 288.2
[M-H]- 1113.5124 273.6
[M+NH4]+ 1132.5535 282.4
[M+K]+ 1153.4829 272.0
[M+H-H2O]+ 1097.5170 253.4
[M+HCOO]- 1159.5179 282.5
[M+CH3COO]- 1173.5336 284.8
[M+Na-2H]- 1135.4944 282.7
[M]+ 1114.5192 292.7
[M]- 1114.5202 292.7
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.