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

1
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

patents stripe