CID 25136485

Anabaenopeptin nz857

Structural Information

Molecular Formula
C45H59N7O10
SMILES
CC[C@@H](C)[C@H]1C(=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)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C45H59N7O10/c1-4-28(2)39-42(58)48-36(24-18-30-15-21-33(54)22-16-30)43(59)52(3)27-38(55)47-35(23-17-29-13-19-32(53)20-14-29)40(56)46-25-9-8-12-34(41(57)51-39)49-45(62)50-37(44(60)61)26-31-10-6-5-7-11-31/h5-7,10-11,13-16,19-22,28,34-37,39,53-54H,4,8-9,12,17-18,23-27H2,1-3H3,(H,46,56)(H,47,55)(H,48,58)(H,51,57)(H,60,61)(H2,49,50,62)/t28-,34-,35+,36+,37+,39+/m1/s1
InChIKey
HRGWILAIPXJBIB-WDOAQSLDSA-N
Compound name
(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-3,9-bis[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

857.4323 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.43958 286.5
[M+Na]+ 880.42152 290.6
[M-H]- 856.42502 278.4
[M+NH4]+ 875.46612 284.6
[M+K]+ 896.39546 268.8
[M+H-H2O]+ 840.42956 253.6
[M+HCOO]- 902.43050 285.2
[M+CH3COO]- 916.44615 287.9
[M+Na-2H]- 878.40697 297.0
[M]+ 857.43175 303.1
[M]- 857.43285 303.1
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.