CID 24195890

64161-91-7

Structural Information

Molecular Formula
C39H37NO12
SMILES
CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CC6=CC=CC7=CC=CC=C76)O)N)O
InChI
InChI=1S/C39H37NO12/c1-18-34(43)24(40)14-29(51-18)52-26-16-39(48,27(41)17-50-28(42)13-20-9-5-8-19-7-3-4-10-21(19)20)15-23-31(26)38(47)33-32(36(23)45)35(44)22-11-6-12-25(49-2)30(22)37(33)46/h3-12,18,24,26,29,34,43,45,47-48H,13-17,40H2,1-2H3/t18?,24?,26-,29?,34?,39-/m0/s1
InChIKey
GYCQOHQXGJAWAC-XFZKEZEPSA-N
Compound name
[2-[(2S,4S)-4-(4-amino-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] 2-naphthalen-1-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

711.23157 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.23885 260.0
[M+Na]+ 734.22079 266.1
[M-H]- 710.22429 258.6
[M+NH4]+ 729.26539 262.8
[M+K]+ 750.19473 257.2
[M+H-H2O]+ 694.22883 246.8
[M+HCOO]- 756.22977 264.2
[M+CH3COO]- 770.24542 267.6
[M+Na-2H]- 732.20624 282.5
[M]+ 711.23102 281.4
[M]- 711.23212 281.4
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