CID 3086253

Gp 11

Structural Information

Molecular Formula
C31H39N4O10
SMILES
CC1(C=C(C(N1[O-])(C)C)NC(=O)NNC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C3[C@@H](C2CO)O)OCO4)C5=CC(=C(C(=C5)OC)OC)OC)C
InChI
InChI=1S/C31H39N4O10/c1-30(2)12-23(31(3,4)35(30)40)32-29(39)34-33-28(38)25-18(13-36)26(37)17-11-20-19(44-14-45-20)10-16(17)24(25)15-8-21(41-5)27(43-7)22(9-15)42-6/h8-12,18,24-26,36-37H,13-14H2,1-7H3,(H,33,38)(H2,32,34,39)/q-1/t18?,24-,25+,26+/m1/s1
InChIKey
ZDNKVESNZAJGCN-XZIDKQEJSA-N
Compound name
1-[[(5R,6R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carbonyl]amino]-3-(2,2,5,5-tetramethyl-1-oxidopyrrol-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

627.2666 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.27388 236.0
[M+Na]+ 650.25582 240.0
[M-H]- 626.25932 237.2
[M+NH4]+ 645.30042 239.2
[M+K]+ 666.22976 240.5
[M+H-H2O]+ 610.26386 224.8
[M+HCOO]- 672.26480 240.9
[M+CH3COO]- 686.28045 270.4
[M+Na-2H]- 648.24127 261.4
[M]+ 627.26605 254.1
[M]- 627.26715 254.1
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