CID 54688678

Schembl49724

Structural Information

Molecular Formula
C30H38N4O11
SMILES
C[C@]1(C2CC3[C@H](C(=O)C(=C([C@@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NC(C(=O)O)N5CCN(CC5)CCO)N(C)C)O
InChI
InChI=1S/C30H38N4O11/c1-29(44)14-5-4-6-17(36)18(14)22(37)19-15(29)13-16-21(32(2)3)23(38)20(25(40)30(16,45)24(19)39)27(41)31-26(28(42)43)34-9-7-33(8-10-34)11-12-35/h4-6,15-16,21,26,35-37,40,44-45H,7-13H2,1-3H3,(H,31,41)(H,42,43)/t15?,16?,21-,26?,29+,30-/m1/s1
InChIKey
FFWUFMNATRIODI-IVMLIKNRSA-N
Compound name
2-[[(4R,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2355
Patents

630.2537 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.26098 233.4
[M+Na]+ 653.24292 236.2
[M-H]- 629.24642 228.0
[M+NH4]+ 648.28752 233.8
[M+K]+ 669.21686 226.3
[M+H-H2O]+ 613.25096 217.3
[M+HCOO]- 675.25190 235.7
[M+CH3COO]- 689.26755 239.8
[M+Na-2H]- 651.22837 254.2
[M]+ 630.25315 248.4
[M]- 630.25425 248.4
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

patents stripe