CID 139591094

Scequinadoline a

Structural Information

Molecular Formula
C27H29N5O4
SMILES
CC(C)[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@@]4([C@H]5NC(C(=O)N5C6=CC=CC=C64)(C)C)O
InChI
InChI=1S/C27H29N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,14,19-20,24,30,36H,13H2,1-4H3,(H,29,33)/t19-,20+,24+,27-/m1/s1
InChIKey
VHQZIMAMLQIPDR-MYLOTTRVSA-N
Compound name
(1S,4R)-4-[[(3aS,4R)-4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl]methyl]-1-propan-2-yl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

487.22195 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.22923 221.7
[M+Na]+ 510.21117 231.3
[M-H]- 486.21467 222.8
[M+NH4]+ 505.25577 231.8
[M+K]+ 526.18511 222.6
[M+H-H2O]+ 470.21921 211.5
[M+HCOO]- 532.22015 224.7
[M+CH3COO]- 546.23580 226.8
[M+Na-2H]- 508.19662 217.7
[M]+ 487.22140 220.7
[M]- 487.22250 220.7
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

No patent data available for this compound.