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

1
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

patents stripe