CID 56626462

Cholyl lysyl fluorescein

Structural Information

Molecular Formula
C51H63N3O11S
SMILES
CC(CCC(=O)NC(CCCCNC(=S)NC1=CC(=C(C=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O)C(=O)O)C5CCC6C5(C(CC7C6C(CC8C7(CCC(C8)O)C)O)O)C
InChI
InChI=1S/C51H63N3O11S/c1-26(36-14-15-37-46-38(25-43(59)51(36,37)3)50(2)18-17-31(57)20-27(50)21-40(46)58)7-16-44(60)54-39(48(63)64)6-4-5-19-52-49(66)53-28-8-11-32(35(22-28)47(61)62)45-33-12-9-29(55)23-41(33)65-42-24-30(56)10-13-34(42)45/h8-13,22-24,26-27,31,36-40,43,46,55,57-59H,4-7,14-21,25H2,1-3H3,(H,54,60)(H,61,62)(H,63,64)(H2,52,53,66)
InChIKey
ZUJFMZPBQQCXQR-UHFFFAOYSA-N
Compound name
5-[[5-carboxy-5-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

925.41833 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.42561 300.1
[M+Na]+ 948.40755 306.2
[M-H]- 924.41105 302.6
[M+NH4]+ 943.45215 304.4
[M+K]+ 964.38149 301.9
[M+H-H2O]+ 908.41559 285.1
[M+HCOO]- 970.41653 304.7
[M+CH3COO]- 984.43218 306.9
[M+Na-2H]- 946.39300 326.4
[M]+ 925.41778 334.1
[M]- 925.41888 334.1
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