CID 155801676

Micropeptin hu1041

Structural Information

Molecular Formula
C39H60ClN9O18S2
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)O)CCCN=C(N)N)NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)C)C(C)C)CC3=CC(=C(C=C3)O)Cl)C
InChI
InChI=1S/C39H60ClN9O18S2/c1-7-19(4)31-37(57)48(6)25(16-21-10-12-26(50)22(40)15-21)33(53)46-29(18(2)3)38(58)66-20(5)30(47-34(54)27(67-69(62,63)64)17-65-68(59,60)61)35(55)44-23(9-8-14-43-39(41)42)32(52)45-24-11-13-28(51)49(31)36(24)56/h10,12,15,18-20,23-25,27-31,50-51H,7-9,11,13-14,16-17H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t19-,20-,23-,24-,25-,27+,28+,29-,30-,31+/m0/s1
InChIKey
CDNBDTGIQPIOQU-HDHVQNDTSA-N
Compound name
[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]amino]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1041.3186 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.3259 278.3
[M+Na]+ 1064.3078 280.5
[M-H]- 1040.3113 272.9
[M+NH4]+ 1059.3524 277.1
[M+K]+ 1080.2818 261.5
[M+H-H2O]+ 1024.3159 255.8
[M+HCOO]- 1086.3168 277.7
[M+CH3COO]- 1100.3325 280.4
[M+Na-2H]- 1062.2933 296.9
[M]+ 1041.3181 291.9
[M]- 1041.3191 291.9
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.