CID 146683768

Micropeptin kb970c

Structural Information

Molecular Formula
C47H74N10O12
SMILES
CCCCCC(=O)N[C@H](CC(=O)OC)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)CCCN=C(N)N)OC)C(C)C)C)CC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C47H74N10O12/c1-10-11-13-20-34(58)51-32(25-36(59)68-9)41(61)55-38-28(6)69-46(66)37(26(2)3)54-42(62)33(24-29-17-14-12-15-18-29)56(7)45(65)39(27(4)5)57-35(67-8)22-21-31(44(57)64)53-40(60)30(52-43(38)63)19-16-23-50-47(48)49/h12,14-15,17-18,26-28,30-33,35,37-39H,10-11,13,16,19-25H2,1-9H3,(H,51,58)(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H4,48,49,50)/t28-,30-,31-,32+,33-,35+,37-,38-,39-/m0/s1
InChIKey
CDRWZRYLRIEYIE-TZWUAHKLSA-N
Compound name
methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2,8-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

970.54877 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.55605 320.4
[M+Na]+ 993.53799 318.4
[M-H]- 969.54149 312.5
[M+NH4]+ 988.58259 317.1
[M+K]+ 1009.5119 300.2
[M+H-H2O]+ 953.54603 292.0
[M+HCOO]- 1015.5470 316.9
[M+CH3COO]- 1029.5626 318.7
[M+Na-2H]- 991.52344 338.7
[M]+ 970.54822 335.5
[M]- 970.54932 335.5
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.