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
2
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]+ 522.271076 218.0
[M+Na]+ 544.253018 222.3
[M-H]- 520.256524 220.7
[M+NH4]+ 539.297623 229.2
[M+K]+ 560.226958 217.3
[M+H-H2O]+ 504.261060 209.9
[M+HCOO]- 566.262001 217.6
[M+CH3COO]- 580.277651 222.0
[M+Na-2H]- 542.238466 211.7
[M]+ 521.26325142 215.0
[M]- 521.26434858 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.