CID 438492

Nsc639659

Structural Information

Molecular Formula
C31H34N2O12
SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(COC)C#N)O
InChI
InChI=1S/C31H34N2O12/c1-13-26(36)17(33-14(10-32)12-42-2)7-21(44-13)45-19-9-31(41,20(35)11-34)8-16-23(19)30(40)25-24(28(16)38)27(37)15-5-4-6-18(43-3)22(15)29(25)39/h4-6,13-14,17,19,21,26,33-34,36,38,40-41H,7-9,11-12H2,1-3H3
InChIKey
GYCDKMVFGHDCQH-UHFFFAOYSA-N
Compound name
2-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-3-methoxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

626.2112 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.21848 258.2
[M+Na]+ 649.20042 260.4
[M-H]- 625.20392 249.7
[M+NH4]+ 644.24502 257.7
[M+K]+ 665.17436 253.6
[M+H-H2O]+ 609.20846 245.5
[M+HCOO]- 671.20940 259.2
[M+CH3COO]- 685.22505 272.2
[M+Na-2H]- 647.18587 278.2
[M]+ 626.21065 269.5
[M]- 626.21175 269.5
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.