CID 146683626

Micropeptin kr998

Structural Information

Molecular Formula
C51H66N8O13
SMILES
CCCC(=O)N[C@@H](CCC(=O)N)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)CC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C51H66N8O13/c1-6-10-41(63)53-35(21-23-40(52)62)45(65)57-44-29(4)72-51(71)43(28(2)3)56-47(67)38(26-32-15-19-34(61)20-16-32)58(5)50(70)39(27-30-11-8-7-9-12-30)59-42(64)24-22-36(49(59)69)54-46(66)37(55-48(44)68)25-31-13-17-33(60)18-14-31/h7-9,11-20,28-29,35-39,42-44,60-61,64H,6,10,21-27H2,1-5H3,(H2,52,62)(H,53,63)(H,54,66)(H,55,68)(H,56,67)(H,57,65)/t29-,35-,36-,37-,38-,39-,42+,43-,44-/m0/s1
InChIKey
OOPLGLFZVDBGII-IHUTXGNJSA-N
Compound name
(2S)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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-(butanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

998.4749 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.48218 310.3
[M+Na]+ 1021.4641 312.7
[M-H]- 997.46762 303.6
[M+NH4]+ 1016.5087 308.7
[M+K]+ 1037.4381 292.5
[M+H-H2O]+ 981.47216 281.6
[M+HCOO]- 1043.4731 308.7
[M+CH3COO]- 1057.4888 310.8
[M+Na-2H]- 1019.4496 325.7
[M]+ 998.47435 328.9
[M]- 998.47545 328.9
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.