CID 146684865

Anacyclamide b10

Structural Information

Molecular Formula
C48H71N11O13
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CO)CO)C(C)C)CO)CC4=CNC5=CC=CC=C54
InChI
InChI=1S/C48H71N11O13/c1-7-26(6)39-46(70)52-30(18-27-19-49-29-13-9-8-12-28(27)29)40(64)50-20-36(63)51-33(23-62)47(71)58-16-10-15-35(58)44(68)56-38(25(4)5)48(72)59-17-11-14-34(59)43(67)54-31(21-60)41(65)53-32(22-61)42(66)55-37(24(2)3)45(69)57-39/h8-9,12-13,19,24-26,30-35,37-39,49,60-62H,7,10-11,14-18,20-23H2,1-6H3,(H,50,64)(H,51,63)(H,52,70)(H,53,65)(H,54,67)(H,55,66)(H,56,68)(H,57,69)/t26-,30-,31-,32-,33-,34-,35-,37-,38-,39-/m0/s1
InChIKey
MCCUWDDIGYHSMP-JQDZCNFNSA-N
Compound name
(3S,6S,12S,18S,21S,24S,27S,30S,33S)-21-[(2S)-butan-2-yl]-12,27,30-tris(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3,24-di(propan-2-yl)-1,4,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.06,10]hexatriacontane-2,5,11,14,17,20,23,26,29,32-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1009.52325 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.5305 278.1
[M+Na]+ 1032.5125 280.0
[M-H]- 1008.5160 263.1
[M+NH4]+ 1027.5571 273.0
[M+K]+ 1048.4864 264.4
[M+H-H2O]+ 992.52051 246.4
[M+HCOO]- 1054.5215 273.5
[M+CH3COO]- 1068.5371 276.1
[M+Na-2H]- 1030.4979 262.4
[M]+ 1009.5227 277.8
[M]- 1009.5238 277.8
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.