CID 479309

Nsc683140

Structural Information

Molecular Formula
C30H40N4O16
SMILES
C1=CC(=C2C(=C1NCCNC(=O)[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNC(=O)[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O
InChI
InChI=1S/C30H40N4O16/c35-9-15(39)21(41)25(45)27(47)29(49)33-7-5-31-11-1-2-12(32-6-8-34-30(50)28(48)26(46)22(42)16(40)10-36)18-17(11)23(43)19-13(37)3-4-14(38)20(19)24(18)44/h1-4,15-16,21-22,25-28,31-32,35-42,45-48H,5-10H2,(H,33,49)(H,34,50)/t15-,16-,21-,22-,25+,26+,27-,28-/m0/s1
InChIKey
KAXJXWCDNNTGRB-FUNZHEMHSA-N
Compound name
(2S,3R,4S,5S)-N-[2-[[5,8-dihydroxy-9,10-dioxo-4-[2-[[(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoyl]amino]ethylamino]anthracen-1-yl]amino]ethyl]-2,3,4,5,6-pentahydroxyhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.24396 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.25124 243.8
[M+Na]+ 735.23318 242.0
[M-H]- 711.23668 244.9
[M+NH4]+ 730.27778 245.0
[M+K]+ 751.20712 241.3
[M+H-H2O]+ 695.24122 225.9
[M+HCOO]- 757.24216 246.3
[M+CH3COO]- 771.25781 249.9
[M+Na-2H]- 733.21863 275.4
[M]+ 712.24341 265.3
[M]- 712.24451 265.3
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.