CID 146683625

Micropeptin kr 1002

Structural Information

Molecular Formula
C51H70N8O13
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)CC3CCC(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI
InChI=1S/C51H70N8O13/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/h7-9,11-13,15-17,19-20,28-29,31,33,35-39,42-44,60-61,64H,6,10,14,18,21-27H2,1-5H3,(H2,52,62)(H,53,63)(H,54,66)(H,55,68)(H,56,67)(H,57,65)/t29-,31?,33?,35-,36-,37-,38-,39-,42+,43-,44-/m0/s1
InChIKey
UDOWEWNWQMROSG-RTEXHQORSA-N
Compound name
(2S)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-5-[(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

1002.5062 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.5135 312.2
[M+Na]+ 1025.4954 313.4
[M-H]- 1001.4989 304.5
[M+NH4]+ 1020.5400 309.8
[M+K]+ 1041.4694 294.1
[M+H-H2O]+ 985.50346 283.4
[M+HCOO]- 1047.5044 309.8
[M+CH3COO]- 1061.5201 311.9
[M+Na-2H]- 1023.4809 327.6
[M]+ 1002.5057 327.7
[M]- 1002.5067 327.7
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.