CID 6453275

12'-hydroxy-2',5'alpha-diisopropylergotaman-3',6',18-trione phosphate

Structural Information

Molecular Formula
C31H40N5O8P
SMILES
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)OP(=O)(O)O
InChI
InChI=1S/C31H40N5O8P/c1-16(2)26-28(38)35-11-7-10-24(35)31(44-45(40,41)42)36(26)29(39)30(43-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32H,7,10-11,13,15H2,1-5H3,(H,33,37)(H2,40,41,42)/t19-,23-,24+,26+,30-,31-/m1/s1
InChIKey
GXOKSFRHRPMQAB-XPLOWLJCSA-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]-5,8-dioxo-4,7-di(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

641.2615 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.26878 238.7
[M+Na]+ 664.25072 243.6
[M-H]- 640.25422 234.5
[M+NH4]+ 659.29532 239.7
[M+K]+ 680.22466 241.8
[M+H-H2O]+ 624.25876 224.1
[M+HCOO]- 686.25970 241.4
[M+CH3COO]- 700.27535 245.2
[M+Na-2H]- 662.23617 237.1
[M]+ 641.26095 247.9
[M]- 641.26205 247.9
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.