CID 10509499

Nostocyclopeptide a2

Structural Information

Molecular Formula
C40H54N8O9
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=CC=C4)C)CO
InChI
InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1
InChIKey
OYHPNVXZUBWKJE-BZDICHPASA-N
Compound name
3-[(3S,6S,9R,15S,18S,21S,23S)-18-benzyl-6-[(2S)-butan-2-yl]-3-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-23-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

3
References

2
Patents

790.40137 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.40865 270.5
[M+Na]+ 813.39059 274.6
[M-H]- 789.39409 258.1
[M+NH4]+ 808.43519 267.2
[M+K]+ 829.36453 254.8
[M+H-H2O]+ 773.39863 239.0
[M+HCOO]- 835.39957 268.2
[M+CH3COO]- 849.41522 271.2
[M+Na-2H]- 811.37604 268.7
[M]+ 790.40082 278.2
[M]- 790.40192 278.2
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