CID 154700112

Ns00117821

Structural Information

Molecular Formula
C28H35N5O5
SMILES
CC(C)[C@@]1(C(=O)N2CC(=O)N3CCC[C@H]3[C@@]2(O1)O)NC(=O)[C@@H]4C[C@@H]5[C@H](CC6=CNC7=CC=CC5=C67)N(C4)C
InChI
InChI=1S/C28H35N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,12,15,17,19,21-22,29,37H,5,8-11,13-14H2,1-3H3,(H,30,35)/t17-,19+,21+,22+,27-,28+/m1/s1
InChIKey
YJUGYRAWLRIQHU-JJCPZVKWSA-N
Compound name
(6aS,9R,10aS)-N-[(1S,2S,4R)-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.2638 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.27108 218.0
[M+Na]+ 544.25302 222.3
[M-H]- 520.25652 220.7
[M+NH4]+ 539.29762 229.2
[M+K]+ 560.22696 217.3
[M+H-H2O]+ 504.26106 209.9
[M+HCOO]- 566.26200 217.6
[M+CH3COO]- 580.27765 222.0
[M+Na-2H]- 542.23847 211.7
[M]+ 521.26325 215.0
[M]- 521.26435 215.0
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.