CID 5747056

13-tert-butyloxycarbonylhydrazone of carminomycin hydrochloride

Structural Information

Molecular Formula
C31H37N3O11
SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(/C(=N/NC(=O)OC(C)(C)C)/C)O)N)O
InChI
InChI=1S/C31H37N3O11/c1-12-24(36)16(32)9-19(43-12)44-18-11-31(42,13(2)33-34-29(41)45-30(3,4)5)10-15-21(18)28(40)23-22(26(15)38)25(37)14-7-6-8-17(35)20(14)27(23)39/h6-8,12,16,18-19,24,35-36,38,40,42H,9-11,32H2,1-5H3,(H,34,41)/b33-13+
InChIKey
TWYDQBWKLPACNP-IIHBXENTSA-N
Compound name
tert-butyl N-[(E)-1-[4-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.2428 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.25008 240.3
[M+Na]+ 650.23202 244.2
[M-H]- 626.23552 237.4
[M+NH4]+ 645.27662 242.2
[M+K]+ 666.20596 238.5
[M+H-H2O]+ 610.24006 227.6
[M+HCOO]- 672.24100 244.0
[M+CH3COO]- 686.25665 247.9
[M+Na-2H]- 648.21747 267.4
[M]+ 627.24225 257.6
[M]- 627.24335 257.6
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

No patent data available for this compound.