CID 11803469

Nostocyclopeptide a3

Structural Information

Molecular Formula
C41H56N8O9
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](C=N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1)CCC(=O)N)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)C)C)CO
InChI
InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)/t24-,25-,28-,30+,31-,32-,33-,36-/m0/s1
InChIKey
IFBHVTFUCLENGH-LJLGRGJKSA-N
Compound name
3-[(3S,6S,9R,15S,18S,21S,23S)-6-[(2S)-butan-2-yl]-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-methyl-18-[(4-methylphenyl)methyl]-2,5,8,11,14,20-hexaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracos-16-en-9-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.41705 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.42433 274.2
[M+Na]+ 827.40627 278.6
[M-H]- 803.40977 262.1
[M+NH4]+ 822.45087 271.1
[M+K]+ 843.38021 258.3
[M+H-H2O]+ 787.41431 243.0
[M+HCOO]- 849.41525 272.0
[M+CH3COO]- 863.43090 275.0
[M+Na-2H]- 825.39172 272.9
[M]+ 804.41650 282.4
[M]- 804.41760 282.4
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.