CID 146684911

Anabaenopeptin sa4

Structural Information

Molecular Formula
C44H65N9O9
SMILES
CCC(C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CCCCN)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCCC3=CC=CC=C3
InChI
InChI=1S/C44H65N9O9/c1-4-28(2)37-41(58)48-32(23-15-20-29-16-7-5-8-17-29)42(59)53(3)35(27-36(46)54)40(57)49-34(26-30-18-9-6-10-19-30)38(55)47-25-14-12-21-31(39(56)52-37)50-44(62)51-33(43(60)61)22-11-13-24-45/h5-10,16-19,28,31-35,37H,4,11-15,20-27,45H2,1-3H3,(H2,46,54)(H,47,55)(H,48,58)(H,49,57)(H,52,56)(H,60,61)(H2,50,51,62)/t28?,31-,32+,33+,34+,35+,37+/m1/s1
InChIKey
JSOIQLMWACYOFN-UFKBWYCDSA-N
Compound name
(2S)-6-amino-2-[[(3S,6S,9S,12S,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-9-(3-phenylpropyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

863.49054 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.49782 296.2
[M+Na]+ 886.47976 297.7
[M-H]- 862.48326 287.3
[M+NH4]+ 881.52436 293.5
[M+K]+ 902.45370 278.8
[M+H-H2O]+ 846.48780 263.1
[M+HCOO]- 908.48874 293.8
[M+CH3COO]- 922.50439 296.2
[M+Na-2H]- 884.46521 310.2
[M]+ 863.48999 312.8
[M]- 863.49109 312.8
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.