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

1
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

patents stripe