CID 3035433

Asperlicin

Structural Information

Molecular Formula
C31H29N5O4
SMILES
CC(C)C[C@H]1C(=O)N2[C@H](N1)[C@@](C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O
InChI
InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1
InChIKey
MGMRIOLWEROPJY-FPACPZPDSA-N
Compound name
(7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

45
References

250
Patents

535.222 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.22928 232.9
[M+Na]+ 558.21122 244.0
[M+NH4]+ 553.25582 238.2
[M+K]+ 574.18516 239.8
[M-H]- 534.21472 234.1
[M+Na-2H]- 556.19667 232.6
[M]+ 535.22145 234.8
[M]- 535.22255 234.8
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