CID 102483843

Anabaenopeptin hu892

Structural Information

Molecular Formula
C45H68N10O9
SMILES
CC[C@H](C)[C@H]1C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CCC2=CC=C(C=C2)O)C)CCC3=CC=CC=C3)C(C)C)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C45H68N10O9/c1-6-28(4)37-40(59)48-25-11-10-15-32(51-45(64)52-34(43(62)63)16-12-26-49-44(46)47)38(57)53-36(27(2)3)41(60)50-33(23-19-29-13-8-7-9-14-29)42(61)55(5)35(39(58)54-37)24-20-30-17-21-31(56)22-18-30/h7-9,13-14,17-18,21-22,27-28,32-37,56H,6,10-12,15-16,19-20,23-26H2,1-5H3,(H,48,59)(H,50,60)(H,53,57)(H,54,58)(H,62,63)(H4,46,47,49)(H2,51,52,64)/t28-,32+,33-,34-,35-,36-,37-/m0/s1
InChIKey
ZAPKLLKIVMKJFJ-RCYTZTELSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.5171 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.52438 302.9
[M+Na]+ 915.50632 304.0
[M-H]- 891.50982 295.0
[M+NH4]+ 910.55092 300.5
[M+K]+ 931.48026 285.9
[M+H-H2O]+ 875.51436 269.7
[M+HCOO]- 937.51530 300.5
[M+CH3COO]- 951.53095 302.7
[M+Na-2H]- 913.49177 320.1
[M]+ 892.51655 322.0
[M]- 892.51765 322.0
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.