CID 11296583

Pirarubicin

Structural Information

Molecular Formula
C32H37NO12
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6
InChI
InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1
InChIKey
KMSKQZKKOZQFFG-YXRRJAAWSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

969
References

74008
Patents

627.23157 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.23885 245.5
[M+Na]+ 650.22079 248.3
[M-H]- 626.22429 240.6
[M+NH4]+ 645.26539 246.4
[M+K]+ 666.19473 243.3
[M+H-H2O]+ 610.22883 234.7
[M+HCOO]- 672.22977 248.2
[M+CH3COO]- 686.24542 270.5
[M+Na-2H]- 648.20624 268.6
[M]+ 627.23102 257.2
[M]- 627.23212 257.2
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