CID 54686796

Nsc64452

Structural Information

Molecular Formula
C29H35N3O10
SMILES
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNC5(CCCC5)C(=O)O)N(C)C)O
InChI
InChI=1S/C29H35N3O10/c1-27(41)13-7-6-8-16(33)17(13)21(34)18-14(27)11-15-20(32(2)3)22(35)19(24(37)29(15,42)23(18)36)25(38)30-12-31-28(26(39)40)9-4-5-10-28/h6-8,14-15,20,31,33-34,37,41-42H,4-5,9-12H2,1-3H3,(H,30,38)(H,39,40)/t14-,15-,20-,27+,29-/m0/s1
InChIKey
KAROPQVPLWEDTL-MPEZCMDDSA-N
Compound name
1-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.23224 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.23952 229.4
[M+Na]+ 608.22146 234.2
[M-H]- 584.22496 228.3
[M+NH4]+ 603.26606 231.8
[M+K]+ 624.19540 230.1
[M+H-H2O]+ 568.22950 214.3
[M+HCOO]- 630.23044 233.8
[M+CH3COO]- 644.24609 263.7
[M+Na-2H]- 606.20691 253.2
[M]+ 585.23169 246.4
[M]- 585.23279 246.4
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

No patent data available for this compound.