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

1
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

patents stripe