CID 127201

N-benzyladriamycin-14-valerate

Structural Information

Molecular Formula
C39H43NO12
SMILES
CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NCC6=CC=CC=C6)O
InChI
InChI=1S/C39H43NO12/c1-4-5-14-28(42)50-19-27(41)39(48)16-23-31(38(47)33-32(36(23)45)35(44)22-12-9-13-25(49-3)30(22)37(33)46)26(17-39)52-29-15-24(34(43)20(2)51-29)40-18-21-10-7-6-8-11-21/h6-13,20,24,26,29,34,40,43,45,47-48H,4-5,14-19H2,1-3H3/t20-,24-,26-,29-,34+,39-/m0/s1
InChIKey
IUKSGXMOHXEUJY-YWVRLZQXSA-N
Compound name
[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

18
Patents

717.2785 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.28578 260.4
[M+Na]+ 740.26772 265.8
[M-H]- 716.27122 258.6
[M+NH4]+ 735.31232 262.6
[M+K]+ 756.24166 256.2
[M+H-H2O]+ 700.27576 246.7
[M+HCOO]- 762.27670 264.1
[M+CH3COO]- 776.29235 286.9
[M+Na-2H]- 738.25317 283.7
[M]+ 717.27795 278.7
[M]- 717.27905 278.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe