CID 131667473

68944-88-7

Structural Information

Molecular Formula
C32H40ClN5O5
SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Cl)C)O
InChI
InChI=1S/C32H40ClN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
InChIKey
VZEXWQJDRAAALP-AYFBDAFISA-N
Compound name
(6aR,9R)-5-chloro-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.2718 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.27908 240.8
[M+Na]+ 632.26102 245.8
[M-H]- 608.26452 243.7
[M+NH4]+ 627.30562 249.8
[M+K]+ 648.23496 240.4
[M+H-H2O]+ 592.26906 233.7
[M+HCOO]- 654.27000 235.0
[M+CH3COO]- 668.28565 243.7
[M+Na-2H]- 630.24647 231.3
[M]+ 609.27125 242.7
[M]- 609.27235 242.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.