CID 5289082

Oscillarin

Structural Information

Molecular Formula
C34H44N6O5
SMILES
C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC=CC=C4)O)C(=O)NCCC5=CCN(C5)C(=N)N)O
InChI
InChI=1S/C34H44N6O5/c35-34(36)39-16-14-24(21-39)13-15-37-31(43)29-19-25-11-12-26(41)20-28(25)40(29)33(45)27(17-22-7-3-1-4-8-22)38-32(44)30(42)18-23-9-5-2-6-10-23/h1-10,14,25-30,41-42H,11-13,15-21H2,(H3,35,36)(H,37,43)(H,38,44)/t25-,26+,27+,28-,29-,30+/m0/s1
InChIKey
YNAKQOCSOOKXJP-VCNFNBSBSA-N
Compound name
(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

616.33734 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.34462 235.9
[M+Na]+ 639.32656 228.9
[M-H]- 615.33006 242.0
[M+NH4]+ 634.37116 235.0
[M+K]+ 655.30050 226.5
[M+H-H2O]+ 599.33460 226.0
[M+HCOO]- 661.33554 244.0
[M+CH3COO]- 675.35119 269.6
[M+Na-2H]- 637.31201 226.9
[M]+ 616.33679 226.7
[M]- 616.33789 226.7
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