CID 168010315

Anabaenopeptin kvj827

Structural Information

Molecular Formula
C50H71N9O13
SMILES
CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)N(C2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCC(=N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C50H71N9O13/c1-6-7-9-18-39(62)53-35(26-40(63)64)46(67)57-42-29(4)72-49(70)41(28(2)3)56-47(68)36(25-30-19-21-32(60)22-20-30)58(5)50(71)59(27-31-14-10-8-11-15-31)43-37(61)24-23-33(44(43)65)54-45(66)34(55-48(42)69)16-12-13-17-38(51)52/h8,10-11,14-15,19-22,28-29,33-37,41-43,60-61H,6-7,9,12-13,16-18,23-27H2,1-5H3,(H3,51,52)(H,53,62)(H,54,66)(H,55,69)(H,56,68)(H,57,67)(H,63,64)
InChIKey
YUWREOHAGIRWOH-UHFFFAOYSA-N
Compound name
4-[[15-(5-amino-5-iminopentyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1005.51715 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.5244 316.1
[M+Na]+ 1028.5064 315.8
[M-H]- 1004.5099 308.6
[M+NH4]+ 1023.5510 313.4
[M+K]+ 1044.4803 297.6
[M+H-H2O]+ 988.51441 287.3
[M+HCOO]- 1050.5154 313.2
[M+CH3COO]- 1064.5310 315.2
[M+Na-2H]- 1026.4918 333.2
[M]+ 1005.5166 331.5
[M]- 1005.5177 331.5
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.