CID 71725295

Micropeptin hh992

Structural Information

Molecular Formula
C50H72N8O13
SMILES
C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N2[C@@H](CC[C@H]2OC)C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC=CC=C3)C)CC(C)C)CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O
InChI
InChI=1S/C50H72N8O13/c1-26(2)21-34-48(67)57(8)37(23-30-13-11-10-12-14-30)45(64)55-41(28(5)6)50(69)71-29(7)42(47(66)54-35(22-27(3)4)49(68)58-36(44(63)53-34)19-20-40(58)70-9)56-43(62)33(25-39(51)61)52-46(65)38(60)24-31-15-17-32(59)18-16-31/h10-18,26-29,33-38,40-42,59-60H,19-25H2,1-9H3,(H2,51,61)(H,52,65)(H,53,63)(H,54,66)(H,55,64)(H,56,62)/t29-,33+,34+,35+,36+,37+,38-,40-,41+,42+/m1/s1
InChIKey
ZXKMRIUULRZARB-AELUZKBCSA-N
Compound name
(2S)-N-[(3S,6S,7R,10S,13S,16S,19S,22R)-13-benzyl-22-methoxy-7,14-dimethyl-3,16-bis(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10-propan-2-yl-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

992.5219 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.529176 316.0
[M+Na]+ 1015.511118 317.1
[M-H]- 991.514624 312.0
[M+NH4]+ 1010.555723 314.7
[M+K]+ 1031.485058 299.5
[M+H-H2O]+ 975.519160 286.6
[M+HCOO]- 1037.520101 314.5
[M+CH3COO]- 1051.535751 316.3
[M+Na-2H]- 1013.496566 330.3
[M]+ 992.52135142 335.6
[M]- 992.52244858 335.6
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.