CID 139591234

Micropeptin 996

Structural Information

Molecular Formula
C52H68N8O12
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)CCC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=CC=C5)C(C)C)C
InChI
InChI=1S/C52H68N8O12/c1-6-13-42(63)54-36(24-26-41(53)62)47(66)58-45-31(4)72-52(71)44(30(2)3)57-48(67)39(28-33-14-9-7-10-15-33)59(5)51(70)40(29-34-16-11-8-12-17-34)60-43(64)27-25-38(50(60)69)56-46(65)37(55-49(45)68)23-20-32-18-21-35(61)22-19-32/h7-12,14-19,21-22,30-31,36-40,43-45,61,64H,6,13,20,23-29H2,1-5H3,(H2,53,62)(H,54,63)(H,55,68)(H,56,65)(H,57,67)(H,58,66)/t31-,36+,37+,38+,39+,40+,43-,44+,45+/m1/s1
InChIKey
FVNMXCKUDZBKTO-NUOSYCILSA-N
Compound name
(2S)-2-(butanoylamino)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2,5-dibenzyl-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-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]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

996.49567 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.50295 312.1
[M+Na]+ 1019.4849 314.7
[M-H]- 995.48839 305.3
[M+NH4]+ 1014.5295 310.5
[M+K]+ 1035.4588 294.1
[M+H-H2O]+ 979.49293 282.8
[M+HCOO]- 1041.4939 310.5
[M+CH3COO]- 1055.5095 312.5
[M+Na-2H]- 1017.4703 327.1
[M]+ 996.49512 331.8
[M]- 996.49622 331.8
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.