CID 146683895

Loggerpeptin a

Structural Information

Molecular Formula
C50H72N8O13
SMILES
CCCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@H](C)O)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)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C50H72N8O13/c1-10-14-38(61)51-28(6)43(63)55-41(29(7)59)46(66)56-42-30(8)71-50(70)40(27(4)5)54-45(65)36(24-32-17-19-33(60)20-18-32)57(9)49(69)37(25-31-15-12-11-13-16-31)58-39(62)22-21-34(48(58)68)52-44(64)35(23-26(2)3)53-47(42)67/h11-13,15-20,26-30,34-37,39-42,59-60,62H,10,14,21-25H2,1-9H3,(H,51,61)(H,52,64)(H,53,67)(H,54,65)(H,55,63)(H,56,66)/t28-,29-,30+,34-,35-,36-,37-,39+,40-,41-,42-/m0/s1
InChIKey
UAVAEWGJORGZNS-VURJKFNOSA-N
Compound name
(2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.5219 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.529176 316.5
[M+Na]+ 1015.511118 316.6
[M-H]- 991.514624 310.9
[M+NH4]+ 1010.555723 314.4
[M+K]+ 1031.485058 296.1
[M+H-H2O]+ 975.519160 287.4
[M+HCOO]- 1037.520101 314.3
[M+CH3COO]- 1051.535751 316.2
[M+Na-2H]- 1013.496566 333.4
[M]+ 992.52135142 335.4
[M]- 992.52244858 335.4
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.