CID 45379737

Micropeptin mz1019

Structural Information

Molecular Formula
C41H65N9O17S2
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](COS(=O)(=O)O)OS(=O)(=O)O)C
InChI
InChI=1S/C41H65N9O17S2/c1-8-22(3)31-40(57)66-24(5)32(48-36(53)29(67-69(61,62)63)21-65-68(58,59)60)37(54)45-26(16-13-19-44-41(42)43)34(51)46-27-17-18-30(64-7)50(38(27)55)33(23(4)9-2)39(56)49(6)28(35(52)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33H,8-9,13,16-21H2,1-7H3,(H,45,54)(H,46,51)(H,47,52)(H,48,53)(H4,42,43,44)(H,58,59,60)(H,61,62,63)/t22-,23-,24+,26-,27-,28-,29+,30+,31-,32-,33-/m0/s1
InChIKey
ANMNVFNXQIABAK-WLQPTDKLSA-N
Compound name
[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-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]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1019.394 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.4013 294.5
[M+Na]+ 1042.3832 296.4
[M-H]- 1018.3867 288.5
[M+NH4]+ 1037.4278 292.9
[M+K]+ 1058.3572 276.4
[M+H-H2O]+ 1002.3913 270.4
[M+HCOO]- 1064.3922 293.3
[M+CH3COO]- 1078.4079 295.6
[M+Na-2H]- 1040.3687 310.7
[M]+ 1019.3935 309.5
[M]- 1019.3945 309.5
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.