CID 44606682

Tiglicamide c

Structural Information

Molecular Formula
C40H57N7O13S
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)CCS(=O)C)CCC(=O)O
InChI
InChI=1S/C40H57N7O13S/c1-9-21(5)33(51)46-31(20(3)4)38(56)45-29(19-24-11-13-25(48)14-12-24)37(55)47-32-23(7)60-40(58)28(17-18-61(8)59)44-36(54)27(15-16-30(49)50)43-35(53)26(10-2)42-34(52)22(6)41-39(32)57/h9-14,20,22-23,27-29,31-32,48H,15-19H2,1-8H3,(H,41,57)(H,42,52)(H,43,53)(H,44,54)(H,45,56)(H,46,51)(H,47,55)(H,49,50)/b21-9+,26-10-/t22-,23+,27+,28-,29+,31-,32-,61?/m0/s1
InChIKey
LNZZAPVTOPDKIB-RDIOVHBBSA-N
Compound name
3-[(3S,6R,9Z,12S,15S,16R)-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-3-(2-methylsulfinylethyl)-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

875.37354 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.38082 293.2
[M+Na]+ 898.36276 293.3
[M-H]- 874.36626 289.7
[M+NH4]+ 893.40736 292.0
[M+K]+ 914.33670 274.1
[M+H-H2O]+ 858.37080 266.5
[M+HCOO]- 920.37174 292.3
[M+CH3COO]- 934.38739 294.8
[M+Na-2H]- 896.34821 312.3
[M]+ 875.37299 314.4
[M]- 875.37409 314.4
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.