CID 155802044

Micropeptin mz859

Structural Information

Molecular Formula
C41H65N9O11
SMILES
CC[C@@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@H](C)CC)OC)CCCN=C(N)N)NC(=O)[C@H](CO)O)C
InChI
InChI=1S/C41H65N9O11/c1-8-22(3)31-40(59)61-24(5)32(48-36(55)29(52)21-51)37(56)45-26(16-13-19-44-41(42)43)34(53)46-27-17-18-30(60-7)50(38(27)57)33(23(4)9-2)39(58)49(6)28(35(54)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33,51-52H,8-9,13,16-21H2,1-7H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)/t22-,23-,24-,26+,27+,28+,29+,30-,31+,32+,33-/m1/s1
InChIKey
FFTCTTXTQUKETH-QOUKPJRESA-N
Compound name
(2S)-N-[(2R,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.48035 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.48763 298.2
[M+Na]+ 882.46957 297.4
[M-H]- 858.47307 288.2
[M+NH4]+ 877.51417 294.8
[M+K]+ 898.44351 280.1
[M+H-H2O]+ 842.47761 270.9
[M+HCOO]- 904.47855 295.1
[M+CH3COO]- 918.49420 297.6
[M+Na-2H]- 880.45502 313.3
[M]+ 859.47980 310.1
[M]- 859.48090 310.1
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.