CID 21575383

Anabaenopeptin h

Structural Information

Molecular Formula
C46H70N10O10
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=C(C=C3)O
InChI
InChI=1S/C46H70N10O10/c1-6-27(3)37-41(61)49-25-9-8-11-33(52-46(66)53-35(44(64)65)12-10-26-50-45(47)48)39(59)54-38(28(4)7-2)42(62)51-34(23-17-29-13-19-31(57)20-14-29)43(63)56(5)36(40(60)55-37)24-18-30-15-21-32(58)22-16-30/h13-16,19-22,27-28,33-38,57-58H,6-12,17-18,23-26H2,1-5H3,(H,49,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H4,47,48,50)(H2,52,53,66)/t27-,28-,33+,34-,35-,36-,37-,38-/m0/s1
InChIKey
FUQPCSMHHDRTPK-KUIUNYDASA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

922.52765 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.53493 306.0
[M+Na]+ 945.51687 306.8
[M-H]- 921.52037 298.2
[M+NH4]+ 940.56147 303.5
[M+K]+ 961.49081 289.0
[M+H-H2O]+ 905.52491 273.2
[M+HCOO]- 967.52585 303.5
[M+CH3COO]- 981.54150 305.6
[M+Na-2H]- 943.50232 323.8
[M]+ 922.52710 323.7
[M]- 922.52820 323.7
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

patents stripe