CID 6447915

N-(1-carboethoxy-propen-1-yl-2)-daunorubicin

Structural Information

Molecular Formula
C33H37NO12
SMILES
CCOC(=O)/C=C(\C)/N[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O
InChI
InChI=1S/C33H37NO12/c1-6-44-22(36)10-14(2)34-19-11-23(45-15(3)28(19)37)46-21-13-33(42,16(4)35)12-18-25(21)32(41)27-26(30(18)39)29(38)17-8-7-9-20(43-5)24(17)31(27)40/h7-10,15,19,21,23,28,34,37,39,41-42H,6,11-13H2,1-5H3/b14-10+/t15-,19-,21-,23-,28+,33-/m0/s1
InChIKey
MRTOLPUJERYBTF-KHJJNELLSA-N
Compound name
ethyl (E)-3-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

639.23157 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.23885 243.8
[M+Na]+ 662.22079 247.6
[M-H]- 638.22429 241.7
[M+NH4]+ 657.26539 245.5
[M+K]+ 678.19473 238.9
[M+H-H2O]+ 622.22883 231.4
[M+HCOO]- 684.22977 247.4
[M+CH3COO]- 698.24542 274.3
[M+Na-2H]- 660.20624 267.9
[M]+ 639.23102 259.6
[M]- 639.23212 259.6
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