CID 102170967

Anacyclamide a10

Structural Information

Molecular Formula
C49H72N12O14
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)CCC(=O)N)CO)[C@@H](C)O)C(C)C)CO)CC4=CNC5=CC=CC=C54
InChI
InChI=1S/C49H72N12O14/c1-6-25(4)39-46(72)55-31(19-27-20-51-29-12-8-7-11-28(27)29)41(67)52-21-37(66)53-33(23-63)48(74)60-17-9-13-34(60)44(70)57-38(24(2)3)49(75)61-18-10-14-35(61)45(71)59-40(26(5)64)47(73)56-32(22-62)43(69)54-30(42(68)58-39)15-16-36(50)65/h7-8,11-12,20,24-26,30-35,38-40,51,62-64H,6,9-10,13-19,21-23H2,1-5H3,(H2,50,65)(H,52,67)(H,53,66)(H,54,69)(H,55,72)(H,56,73)(H,57,70)(H,58,68)(H,59,71)/t25-,26+,30-,31-,32-,33-,34-,35-,38-,39-,40-/m0/s1
InChIKey
TWBVBKLXMJGRPJ-WTPCWRIRSA-N
Compound name
3-[(3S,6S,12S,18S,21S,24S,27S,30S,33S)-21-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-12,27-bis(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-2,5,11,14,17,20,23,26,29,32-decaoxo-3-propan-2-yl-1,4,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.06,10]hexatriacontan-24-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1052.529 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.5363 283.1
[M+Na]+ 1075.5182 283.9
[M-H]- 1051.5217 268.7
[M+NH4]+ 1070.5628 277.9
[M+K]+ 1091.4922 269.8
[M+H-H2O]+ 1035.5263 251.0
[M+HCOO]- 1097.5272 278.2
[M+CH3COO]- 1111.5429 280.6
[M+Na-2H]- 1073.5037 270.3
[M]+ 1052.5285 283.9
[M]- 1052.5295 283.9
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.