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]+ 993.529176 317.4
[M+Na]+ 1015.511118 317.6
[M-H]- 991.514624 311.8
[M+NH4]+ 1010.555723 315.3
[M+K]+ 1031.485058 296.8
[M+H-H2O]+ 975.519160 288.4
[M+HCOO]- 1037.520101 315.2
[M+CH3COO]- 1051.535751 317.1
[M+Na-2H]- 1013.496566 334.2
[M]+ 992.52135142 336.7
[M]- 992.52244858 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.