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 230.3
[M+Na]+ 584.28432 234.8
[M-H]- 560.28782 233.2
[M+NH4]+ 579.32892 240.2
[M+K]+ 600.25826 229.4
[M+H-H2O]+ 544.29236 222.1
[M+HCOO]- 606.29330 230.2
[M+CH3COO]- 620.30895 233.8
[M+Na-2H]- 582.26977 223.0
[M]+ 561.29455 229.8
[M]- 561.29565 229.8
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.