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

1
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

patents stripe