CID 177860416

Dopa_udca

Structural Information

Molecular Formula
C33H49NO7
SMILES
C[C@H](CCC(=O)NC(CC1=CC(=C(C=C1)O)O)C(=O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](CC5[C@@]4(CC[C@@H](C5)O)C)O)C
InChI
InChI=1S/C33H49NO7/c1-18(4-9-29(39)34-25(31(40)41)14-19-5-8-26(36)27(37)15-19)22-6-7-23-30-24(11-13-33(22,23)3)32(2)12-10-21(35)16-20(32)17-28(30)38/h5,8,15,18,20-25,28,30,35-38H,4,6-7,9-14,16-17H2,1-3H3,(H,34,39)(H,40,41)/t18-,20?,21+,22-,23+,24+,25?,28+,30+,32+,33-/m1/s1
InChIKey
GBDRWAMVZYSZPP-BQMMYOPOSA-N
Compound name
2-[[(4R)-4-[(3S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.3509 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.35818 236.2
[M+Na]+ 594.34012 233.4
[M-H]- 570.34362 234.8
[M+NH4]+ 589.38472 244.1
[M+K]+ 610.31406 229.8
[M+H-H2O]+ 554.34816 231.0
[M+HCOO]- 616.34910 232.3
[M+CH3COO]- 630.36475 254.4
[M+Na-2H]- 592.32557 227.7
[M]+ 571.35035 228.0
[M]- 571.35145 228.0
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.