CID 54707086

Schembl2612785

Structural Information

Molecular Formula
C28H29N3O7
SMILES
CC1=C(C=C(C=C1)C2=C3C[C@H]4C[C@H]5[C@@H](C(=O)C(=C([C@]5(C(=O)C4=C(C3=C(C=C2)O)O)O)O)C(=O)N)N(C)C)N
InChI
InChI=1S/C28H29N3O7/c1-11-4-5-12(10-17(11)29)14-6-7-18(32)20-15(14)8-13-9-16-22(31(2)3)24(34)21(27(30)37)26(36)28(16,38)25(35)19(13)23(20)33/h4-7,10,13,16,22,32-33,36,38H,8-9,29H2,1-3H3,(H2,30,37)/t13-,16-,22-,28-/m0/s1
InChIKey
RAMWGYNSZMXPGY-NCSQOUBWSA-N
Compound name
(4S,4aS,5aR,12aR)-7-(3-amino-4-methylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

519.20056 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.20784 222.4
[M+Na]+ 542.18978 228.3
[M-H]- 518.19328 226.6
[M+NH4]+ 537.23438 230.1
[M+K]+ 558.16372 226.2
[M+H-H2O]+ 502.19782 214.0
[M+HCOO]- 564.19876 230.6
[M+CH3COO]- 578.21441 259.8
[M+Na-2H]- 540.17523 219.5
[M]+ 519.20001 220.0
[M]- 519.20111 220.0
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