CID 10652683

Nostocyclopeptide a1

Structural Information

Molecular Formula
C37H56N8O9
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)CC(C)C)C)CO
InChI
InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1
InChIKey
TZHROWIOAVYSMP-NMMVZENQSA-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-(2-methylpropyl)-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

3
References

6
Patents

756.41705 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.42433 271.1
[M+Na]+ 779.40627 273.5
[M-H]- 755.40977 258.2
[M+NH4]+ 774.45087 267.1
[M+K]+ 795.38021 254.1
[M+H-H2O]+ 739.41431 240.3
[M+HCOO]- 801.41525 268.1
[M+CH3COO]- 815.43090 271.2
[M+Na-2H]- 777.39172 269.2
[M]+ 756.41650 276.0
[M]- 756.41760 276.0
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