CID 70697664

Fluorescein lisicol

Structural Information

Molecular Formula
C51H63N3O11S
SMILES
C[C@H](CCC(=O)N[C@@H](CCCCNC(=S)NC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)C(=O)O)[C@H]6CC[C@@H]7[C@@]6([C@H](C[C@H]8[C@H]7[C@@H](C[C@H]9[C@@]8(CC[C@H](C9)O)C)O)O)C
InChI
InChI=1S/C51H63N3O11S/c1-26(33-14-15-37-45-38(25-43(59)50(33,37)3)49(2)18-17-31(57)20-27(49)21-40(45)58)7-16-44(60)54-39(46(61)62)6-4-5-19-52-48(66)53-28-8-11-34-32(22-28)47(63)65-51(34)35-12-9-29(55)23-41(35)64-42-24-30(56)10-13-36(42)51/h8-13,22-24,26-27,31,33,37-40,43,45,55-59H,4-7,14-21,25H2,1-3H3,(H,54,60)(H,61,62)(H2,52,53,66)/t26-,27+,31-,33-,37+,38+,39+,40-,43+,45+,49+,50-/m1/s1
InChIKey
KHNJPPGHIWPDLG-DXNXUNFASA-N
Compound name
(2S)-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]pentanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

925.41833 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.42561 297.7
[M+Na]+ 948.40755 300.4
[M+NH4]+ 943.45215 300.1
[M+K]+ 964.38149 302.1
[M-H]- 924.41105 295.1
[M+Na-2H]- 946.39300 312.5
[M]+ 925.41778 299.0
[M]- 925.41888 299.0
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