CID 146683761

Micropeptin kb992

Structural Information

Molecular Formula
C50H72N8O13
SMILES
CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N1C2=O)OC)CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)C(CC3=CC=C(C=C3)O)O)C)C(C)C)CC4=CC=CC=C4)C
InChI
InChI=1S/C50H72N8O13/c1-10-28(6)42-49(68)57(8)36(23-30-14-12-11-13-15-30)45(64)55-40(27(4)5)50(69)71-29(7)41(47(66)54-34(22-26(2)3)43(62)52-33-20-21-39(70-9)58(42)48(33)67)56-44(63)35(25-38(51)61)53-46(65)37(60)24-31-16-18-32(59)19-17-31/h11-19,26-29,33-37,39-42,59-60H,10,20-25H2,1-9H3,(H2,51,61)(H,52,62)(H,53,65)(H,54,66)(H,55,64)(H,56,63)/t28-,29-,33-,34-,35+,36-,37?,39+,40-,41-,42-/m0/s1
InChIKey
LEMGGXYDKCZIKV-JQIPHXISSA-N
Compound name
(2R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-methoxy-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-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.5219 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.52918 317.4
[M+Na]+ 1015.5111 317.6
[M-H]- 991.51462 311.8
[M+NH4]+ 1010.5557 315.3
[M+K]+ 1031.4851 296.8
[M+H-H2O]+ 975.51916 288.4
[M+HCOO]- 1037.5201 315.2
[M+CH3COO]- 1051.5358 317.1
[M+Na-2H]- 1013.4966 334.2
[M]+ 992.52135 336.7
[M]- 992.52245 336.7
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.