CID 104843

Ergovaline

Structural Information

Molecular Formula
C29H35N5O5
SMILES
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI
InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1
InChIKey
BGHDUTQZGWOQIA-VQSKNWBGSA-N
Compound name
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-propan-2-yl-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
3
Annotation Hits

101
References

406
Patents

533.2638 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.27108 222.6
[M+Na]+ 556.25302 228.1
[M-H]- 532.25652 226.0
[M+NH4]+ 551.29762 233.6
[M+K]+ 572.22696 222.9
[M+H-H2O]+ 516.26106 214.7
[M+HCOO]- 578.26200 223.2
[M+CH3COO]- 592.27765 227.0
[M+Na-2H]- 554.23847 216.1
[M]+ 533.26325 221.7
[M]- 533.26435 221.7
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

patents stripe