CID 146683770

Anabaenopeptin kb906

Structural Information

Molecular Formula
C46H70N10O9
SMILES
CC[C@H](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](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)CCC2=CC=C(C=C2)O)C)CCC3=CC=CC=C3
InChI
InChI=1S/C46H70N10O9/c1-6-28(3)37-41(60)49-26-12-11-16-33(52-46(65)53-35(44(63)64)17-13-27-50-45(47)48)39(58)54-38(29(4)7-2)42(61)51-34(24-20-30-14-9-8-10-15-30)43(62)56(5)36(40(59)55-37)25-21-31-18-22-32(57)23-19-31/h8-10,14-15,18-19,22-23,28-29,33-38,57H,6-7,11-13,16-17,20-21,24-27H2,1-5H3,(H,49,60)(H,51,61)(H,54,58)(H,55,59)(H,63,64)(H4,47,48,50)(H2,52,53,65)/t28-,29-,33+,34-,35-,36-,37-,38-/m0/s1
InChIKey
YWBNLYSXTQFQDO-HPTCSELHSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-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

906.5327 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.53998 305.6
[M+Na]+ 929.52192 306.7
[M-H]- 905.52542 297.7
[M+NH4]+ 924.56652 303.2
[M+K]+ 945.49586 288.5
[M+H-H2O]+ 889.52996 272.4
[M+HCOO]- 951.53090 303.2
[M+CH3COO]- 965.54655 305.3
[M+Na-2H]- 927.50737 322.9
[M]+ 906.53215 324.7
[M]- 906.53325 324.7
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.