CID 171692

65756-55-0

Structural Information

Molecular Formula
C31H39N5O5
SMILES
CC[C@H](C)C1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(CC)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI
InChI=1S/C31H39N5O5/c1-5-17(3)26-28(38)35-12-8-11-24(35)31(40)36(26)29(39)30(6-2,41-31)33-27(37)19-13-21-20-9-7-10-22-25(20)18(15-32-22)14-23(21)34(4)16-19/h7,9-10,13,15,17,19,23-24,26,32,40H,5-6,8,11-12,14,16H2,1-4H3,(H,33,37)/t17-,19+,23+,24-,26?,30+,31-/m0/s1
InChIKey
CSCHZSGPMAJLID-MBLNQIIASA-N
Compound name
(6aR,9R)-N-[(1S,2S,4R)-7-[(2S)-butan-2-yl]-4-ethyl-2-hydroxy-5,8-dioxo-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

561.2951 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.30238 233.5
[M+Na]+ 584.28432 240.5
[M+NH4]+ 579.32892 240.5
[M+K]+ 600.25826 238.3
[M-H]- 560.28782 234.9
[M+Na-2H]- 582.26977 229.8
[M]+ 561.29455 234.7
[M]- 561.29565 234.7
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.