CID 146683759

Anabaenopeptin kt864

Structural Information

Molecular Formula
C43H64N10O9
SMILES
CC[C@@H](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)NC(CCCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)C)C)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C43H64N10O9/c1-5-26(2)35-39(58)48-32(22-19-28-17-20-30(54)21-18-28)40(59)53(4)27(3)36(55)49-34(25-29-13-7-6-8-14-29)37(56)46-23-11-9-15-31(38(57)52-35)50-43(62)51-33(41(60)61)16-10-12-24-47-42(44)45/h6-8,13-14,17-18,20-21,26-27,31-35,54H,5,9-12,15-16,19,22-25H2,1-4H3,(H,46,56)(H,48,58)(H,49,55)(H,52,57)(H,60,61)(H4,44,45,47)(H2,50,51,62)/t26-,27+,31-,32+,33?,34+,35+/m1/s1
InChIKey
GMRXPGXBRGYRPO-TXRVHQJBSA-N
Compound name
2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-6-(diaminomethylideneamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.4858 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.49308 296.6
[M+Na]+ 887.47502 297.8
[M-H]- 863.47852 287.8
[M+NH4]+ 882.51962 294.0
[M+K]+ 903.44896 280.2
[M+H-H2O]+ 847.48306 263.8
[M+HCOO]- 909.48400 294.2
[M+CH3COO]- 923.49965 296.5
[M+Na-2H]- 885.46047 312.8
[M]+ 864.48525 313.9
[M]- 864.48635 313.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.