CID 44606523

Tiglicamide b

Structural Information

Molecular Formula
C44H57N7O12
SMILES
C/C=C\1/C(=O)N[C@@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1)C)NC(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)/C(=C/C)/C)C)CC3=CC=CC=C3)CCC(=O)O
InChI
InChI=1S/C44H57N7O12/c1-8-24(5)37(55)50-35(23(3)4)42(60)48-32(21-28-15-17-29(52)18-16-28)41(59)51-36-26(7)63-44(62)33(22-27-13-11-10-12-14-27)49-40(58)31(19-20-34(53)54)47-39(57)30(9-2)46-38(56)25(6)45-43(36)61/h8-18,23,25-26,31-33,35-36,52H,19-22H2,1-7H3,(H,45,61)(H,46,56)(H,47,57)(H,48,60)(H,49,58)(H,50,55)(H,51,59)(H,53,54)/b24-8+,30-9-/t25-,26+,31+,32+,33-,35-,36-/m0/s1
InChIKey
HTQZRXGEFURKNL-RGQURIAKSA-N
Compound name
3-[(3S,6R,9Z,12S,15S,16R)-3-benzyl-9-ethylidene-15-[[(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

875.4065 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.41378 300.1
[M+Na]+ 898.39572 300.3
[M-H]- 874.39922 296.0
[M+NH4]+ 893.44032 298.6
[M+K]+ 914.36966 281.2
[M+H-H2O]+ 858.40376 270.8
[M+HCOO]- 920.40470 298.8
[M+CH3COO]- 934.42035 301.1
[M+Na-2H]- 896.38117 318.0
[M]+ 875.40595 320.2
[M]- 875.40705 320.2
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.