CID 44606522

Tiglicamide a

Structural Information

Molecular Formula
C45H59N7O13
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)CCC3=CC=C(C=C3)O)CCC(=O)O
InChI
InChI=1S/C45H59N7O13/c1-8-24(5)38(57)51-36(23(3)4)43(62)50-34(22-28-12-17-30(54)18-13-28)42(61)52-37-26(7)65-45(64)33(19-14-27-10-15-29(53)16-11-27)49-41(60)32(20-21-35(55)56)48-40(59)31(9-2)47-39(58)25(6)46-44(37)63/h8-13,15-18,23,25-26,32-34,36-37,53-54H,14,19-22H2,1-7H3,(H,46,63)(H,47,58)(H,48,59)(H,49,60)(H,50,62)(H,51,57)(H,52,61)(H,55,56)/b24-8+,31-9-/t25-,26+,32+,33-,34+,36-,37-/m0/s1
InChIKey
QBFLXQREXRVZCV-IAOICVMWSA-N
Compound name
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-3-[2-(4-hydroxyphenyl)ethyl]-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

905.4171 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.42438 303.6
[M+Na]+ 928.40632 303.5
[M-H]- 904.40982 299.6
[M+NH4]+ 923.45092 302.0
[M+K]+ 944.38026 284.7
[M+H-H2O]+ 888.41436 274.6
[M+HCOO]- 950.41530 302.1
[M+CH3COO]- 964.43095 304.3
[M+Na-2H]- 926.39177 322.0
[M]+ 905.41655 322.4
[M]- 905.41765 322.4
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.