CID 6454830

6424-36-8

Structural Information

Molecular Formula
C35H40N5O8P
SMILES
CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)OP(=O)(O)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
InChI
InChI=1S/C35H40N5O8P/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,47-34)48-49(44,45)46/h4-7,9-12,16,18,20,23,27-29,36H,8,13-15,17,19H2,1-3H3,(H,37,41)(H2,44,45,46)/t23-,27-,28+,29+,34-,35-/m1/s1
InChIKey
VBYMIAXBCHCLFN-MCJDBSIWSA-N
Compound name
[(1S,2R,4R,7S)-4-[[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]amino]-7-benzyl-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.2615 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.26878 245.3
[M+Na]+ 712.25072 251.6
[M-H]- 688.25422 241.6
[M+NH4]+ 707.29532 246.9
[M+K]+ 728.22466 249.2
[M+H-H2O]+ 672.25876 229.8
[M+HCOO]- 734.25970 248.4
[M+CH3COO]- 748.27535 252.0
[M+Na-2H]- 710.23617 243.4
[M]+ 689.26095 257.0
[M]- 689.26205 257.0
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.