CID 11491640

Gadocoletic acid

Structural Information

Molecular Formula
C41H66N4O14
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)NC(=O)CC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C)O)C
InChI
InChI=1S/C41H66N4O14/c1-24(4-11-34(48)49)28-7-8-29-27-6-5-25-18-26(12-13-40(25,2)30(27)19-32(46)41(28,29)3)42-33(47)10-9-31(39(58)59)45(16-14-43(20-35(50)51)21-36(52)53)17-15-44(22-37(54)55)23-38(56)57/h24-32,46H,4-23H2,1-3H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t24-,25-,26+,27+,28-,29+,30+,31+,32+,40+,41-/m1/s1
InChIKey
NCPSJGFHSXJCCR-DOXATILGSA-N
Compound name
(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

838.4576 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.46488 274.0
[M+Na]+ 861.44682 270.6
[M-H]- 837.45032 276.4
[M+NH4]+ 856.49142 274.8
[M+K]+ 877.42076 268.5
[M+H-H2O]+ 821.45486 254.6
[M+HCOO]- 883.45580 275.6
[M+CH3COO]- 897.47145 278.5
[M+Na-2H]- 859.43227 304.1
[M]+ 838.45705 295.9
[M]- 838.45815 295.9
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.