CID 146684867

Anacyclamide b8

Structural Information

Molecular Formula
C46H60N12O11
SMILES
C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=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)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)CC(=O)O)CO)CC6=CC=CC=C6
InChI
InChI=1S/C46H60N12O11/c1-25-44(68)57-18-8-15-35(57)42(66)54-31(20-26-10-3-2-4-11-26)39(63)56-34(24-59)45(69)58-19-9-16-36(58)43(67)55-33(22-37(60)61)41(65)53-32(21-27-23-50-29-13-6-5-12-28(27)29)40(64)52-30(38(62)51-25)14-7-17-49-46(47)48/h2-6,10-13,23,25,30-36,50,59H,7-9,14-22,24H2,1H3,(H,51,62)(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,63)(H,60,61)(H4,47,48,49)/t25-,30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
SGWSHCDZVROXAU-PMKQEARUSA-N
Compound name
2-[(3S,6S,9S,15S,18S,21S,24S,27S)-6-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontan-24-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.45044 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.45772 276.0
[M+Na]+ 979.43966 279.0
[M-H]- 955.44316 262.9
[M+NH4]+ 974.48426 272.5
[M+K]+ 995.41360 268.7
[M+H-H2O]+ 939.44770 244.7
[M+HCOO]- 1001.4486 273.0
[M+CH3COO]- 1015.4643 275.5
[M+Na-2H]- 977.42511 268.5
[M]+ 956.44989 283.3
[M]- 956.45099 283.3
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.