CID 155802297

Anabaenopeptin g-erhard

Structural Information

Molecular Formula
C45H68N10O10
SMILES
CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NCCCCC(C(=O)N1)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC2=CC=C(C=C2)O)CC(C)C)C)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C45H68N10O10/c1-6-27(4)37-41(61)50-33(21-16-28-12-17-30(56)18-13-28)42(62)55(5)36(24-26(2)3)40(60)51-35(25-29-14-19-31(57)20-15-29)38(58)48-22-8-7-10-32(39(59)54-37)52-45(65)53-34(43(63)64)11-9-23-49-44(46)47/h12-15,17-20,26-27,32-37,56-57H,6-11,16,21-25H2,1-5H3,(H,48,58)(H,50,61)(H,51,60)(H,54,59)(H,63,64)(H4,46,47,49)(H2,52,53,65)
InChIKey
QWXYNYACLYWMMJ-UHFFFAOYSA-N
Compound name
2-[[12-butan-2-yl-9-[2-(4-hydroxyphenyl)ethyl]-3-[(4-hydroxyphenyl)methyl]-7-methyl-6-(2-methylpropyl)-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

0
References

0
Patents

908.51196 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.51924 303.3
[M+Na]+ 931.50118 304.1
[M-H]- 907.50468 295.5
[M+NH4]+ 926.54578 300.8
[M+K]+ 947.47512 286.4
[M+H-H2O]+ 891.50922 270.6
[M+HCOO]- 953.51016 300.8
[M+CH3COO]- 967.52581 303.0
[M+Na-2H]- 929.48663 321.0
[M]+ 908.51141 321.0
[M]- 908.51251 321.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.