CID 135446069

Camsirubicin

Structural Information

Molecular Formula
C27H32N2O9
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=N)C(=CC=C5)OC)O)(CCO)O)N)O
InChI
InChI=1S/C27H32N2O9/c1-11-23(31)14(28)8-17(37-11)38-16-10-27(35,6-7-30)9-13-19(16)26(34)20-21(25(13)33)24(32)12-4-3-5-15(36-2)18(12)22(20)29/h3-5,11,14,16-17,23,29-31,33-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,23+,27-/m0/s1
InChIKey
GNCWGPLZJLZZPI-KUIJCEFOSA-N
Compound name
(8R,10S)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,8,11-trihydroxy-8-(2-hydroxyethyl)-12-imino-1-methoxy-9,10-dihydro-7H-tetracen-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

507
Patents

528.21075 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.21803 223.7
[M+Na]+ 551.19997 231.8
[M+NH4]+ 546.24457 228.0
[M+K]+ 567.17391 226.9
[M-H]- 527.20347 226.6
[M+Na-2H]- 549.18542 221.4
[M]+ 528.21020 225.2
[M]- 528.21130 225.2
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