CID 3036887

Antamanide

Structural Information

Molecular Formula
C64H78N10O10
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCCC2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCCC4C(=O)N5CCC[C@H]5C(=O)N1)C(C)C)CC6=CC=CC=C6)CC7=CC=CC=C7)CC8=CC=CC=C8)CC9=CC=CC=C9
InChI
InChI=1S/C64H78N10O10/c1-40(2)54-64(84)74-35-19-31-53(74)63(83)71-32-16-28-50(71)59(79)65-41(3)55(75)66-46(36-42-20-8-4-9-21-42)57(77)69-49(39-45-26-14-7-15-27-45)61(81)73-34-18-30-52(73)62(82)72-33-17-29-51(72)60(80)68-47(37-43-22-10-5-11-23-43)56(76)67-48(58(78)70-54)38-44-24-12-6-13-25-44/h4-15,20-27,40-41,46-54H,16-19,28-39H2,1-3H3,(H,65,79)(H,66,75)(H,67,76)(H,68,80)(H,69,77)(H,70,78)/t41-,46-,47-,48-,49-,50-,51-,52?,53?,54-/m0/s1
InChIKey
WTINJQXJTHUFRF-AJTZDPNRSA-N
Compound name
(9S,12S,15S,18S,30S,33S,36S,39S)-9,12,33,36-tetrabenzyl-15-methyl-30-propan-2-yl-1,7,10,13,16,22,28,31,34,37-decazapentacyclo[37.3.0.03,7.018,22.024,28]dotetracontane-2,8,11,14,17,23,29,32,35,38-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

0
Patents

1146.5902 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1147.5975 277.4
[M+Na]+ 1169.5794 285.4
[M-H]- 1145.5829 267.9
[M+NH4]+ 1164.6240 276.2
[M+K]+ 1185.5534 271.0
[M+H-H2O]+ 1129.5875 246.2
[M+HCOO]- 1191.5884 276.7
[M+CH3COO]- 1205.6041 279.1
[M+Na-2H]- 1167.5649 265.9
[M]+ 1146.5897 289.5
[M]- 1146.5907 289.5
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.