CID 146684906

Anabaenopeptin sa11

Structural Information

Molecular Formula
C45H58ClN7O10
SMILES
CC[C@@H](C)C1C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CCC3=CC(=C(C=C3)O)Cl)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C45H58ClN7O10/c1-4-27(2)39-42(59)49-35(21-15-28-13-18-31(54)19-14-28)43(60)53(3)26-38(56)48-34(20-16-30-17-22-37(55)32(46)24-30)40(57)47-23-9-8-12-33(41(58)52-39)50-45(63)51-36(44(61)62)25-29-10-6-5-7-11-29/h5-7,10-11,13-14,17-19,22,24,27,33-36,39,54-55H,4,8-9,12,15-16,20-21,23,25-26H2,1-3H3,(H,47,57)(H,48,56)(H,49,59)(H,52,58)(H,61,62)(H2,50,51,63)/t27-,33-,34+,35+,36+,39?/m1/s1
InChIKey
UXQIEZUCKOUNCO-ADGXWODGSA-N
Compound name
(2S)-2-[[(3S,9S,15R)-12-[(2R)-butan-2-yl]-3-[2-(3-chloro-4-hydroxyphenyl)ethyl]-9-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

891.3934 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.40068 276.6
[M+Na]+ 914.38262 281.4
[M-H]- 890.38612 269.1
[M+NH4]+ 909.42722 275.2
[M+K]+ 930.35656 259.2
[M+H-H2O]+ 874.39066 244.7
[M+HCOO]- 936.39160 276.0
[M+CH3COO]- 950.40725 278.9
[M+Na-2H]- 912.36807 289.1
[M]+ 891.39285 293.7
[M]- 891.39395 293.7
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.