CID 146683896

Loggerpeptin c

Structural Information

Molecular Formula
C50H70N8O12
SMILES
CCCC(=O)N[C@@H](C)C(=O)N/C(=C\C)/C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C50H70N8O12/c1-10-15-39(60)51-29(7)43(62)52-34(11-2)44(63)56-42-30(8)70-50(69)41(28(5)6)55-46(65)37(25-32-18-20-33(59)21-19-32)57(9)49(68)38(26-31-16-13-12-14-17-31)58-40(61)23-22-35(48(58)67)53-45(64)36(24-27(3)4)54-47(42)66/h11-14,16-21,27-30,35-38,40-42,59,61H,10,15,22-26H2,1-9H3,(H,51,60)(H,52,62)(H,53,64)(H,54,66)(H,55,65)(H,56,63)/b34-11-/t29-,30+,35-,36-,37-,38-,40+,41-,42-/m0/s1
InChIKey
ROIGLVLBYBHXSI-DWEIPXDCSA-N
Compound name
(Z)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.5113 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.51858 314.7
[M+Na]+ 997.50052 315.4
[M-H]- 973.50402 308.4
[M+NH4]+ 992.54512 312.6
[M+K]+ 1013.4745 294.3
[M+H-H2O]+ 957.50856 285.8
[M+HCOO]- 1019.5095 312.6
[M+CH3COO]- 1033.5252 314.6
[M+Na-2H]- 995.48597 330.6
[M]+ 974.51075 333.3
[M]- 974.51185 333.3
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.