CID 171990303

Anabaenopeptin 841a

Structural Information

Molecular Formula
C45H59N7O9
SMILES
CC[C@H](C)[C@H]1C(=O)NC(C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CC3=CC=CC=C3)C)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C45H59N7O9/c1-5-28(2)38-42(57)47-35(24-21-30-19-22-33(53)23-20-30)43(58)52(4)29(3)39(54)48-36(26-31-14-8-6-9-15-31)40(55)46-25-13-12-18-34(41(56)51-38)49-45(61)50-37(44(59)60)27-32-16-10-7-11-17-32/h6-11,14-17,19-20,22-23,28-29,34-38,53H,5,12-13,18,21,24-27H2,1-4H3,(H,46,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H2,49,50,61)/t28-,29-,34+,35?,36-,37-,38-/m0/s1
InChIKey
HLRSUXYDFOFRIS-QLTPFAGMSA-N
Compound name
(2S)-2-[[(3S,6S,12S,15R)-3-benzyl-12-[(2S)-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]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

841.43744 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.44472 287.0
[M+Na]+ 864.42666 291.6
[M-H]- 840.43016 279.2
[M+NH4]+ 859.47126 285.4
[M+K]+ 880.40060 269.2
[M+H-H2O]+ 824.43470 254.1
[M+HCOO]- 886.43564 286.0
[M+CH3COO]- 900.45129 288.7
[M+Na-2H]- 862.41211 297.5
[M]+ 841.43689 305.0
[M]- 841.43799 305.0
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.