CID 146684909

Anabaenopeptin sa2

Structural Information

Molecular Formula
C41H60N10O10
SMILES
CC(C)[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)CO)C)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C41H60N10O10/c1-24(2)33-37(57)46-29(19-16-25-14-17-27(53)18-15-25)38(58)51(3)32(23-52)36(56)47-31(22-26-10-5-4-6-11-26)34(54)44-20-8-7-12-28(35(55)50-33)48-41(61)49-30(39(59)60)13-9-21-45-40(42)43/h4-6,10-11,14-15,17-18,24,28-33,52-53H,7-9,12-13,16,19-23H2,1-3H3,(H,44,54)(H,46,57)(H,47,56)(H,50,55)(H,59,60)(H4,42,43,45)(H2,48,49,61)/t28-,29+,30+,31+,32+,33-/m1/s1
InChIKey
PJTXWCPGHAECAE-OCHARGQUSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12R,15R)-3-benzyl-6-(hydroxymethyl)-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.4494 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.45668 290.1
[M+Na]+ 875.43862 290.7
[M-H]- 851.44212 281.1
[M+NH4]+ 870.48322 287.3
[M+K]+ 891.41256 274.2
[M+H-H2O]+ 835.44666 257.5
[M+HCOO]- 897.44760 287.6
[M+CH3COO]- 911.46325 290.1
[M+Na-2H]- 873.42407 306.2
[M]+ 852.44885 305.7
[M]- 852.44995 305.7
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.