CID 118584251

7xpb9b6mua

Structural Information

Molecular Formula
C41H44N4O14
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)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)C7=CC=NC=C7)O
InChI
InChI=1S/C41H44N4O14/c1-18(43-38(53)20-9-11-42-12-10-20)40(55)45-13-5-7-24(45)39(54)44-23-14-28(58-19(2)33(23)48)59-26-16-41(56,27(47)17-46)15-22-30(26)37(52)32-31(35(22)50)34(49)21-6-4-8-25(57-3)29(21)36(32)51/h4,6,8-12,18-19,23-24,26,28,33,46,48,50,52,56H,5,7,13-17H2,1-3H3,(H,43,53)(H,44,54)/t18-,19+,23+,24+,26+,28+,33-,41+/m1/s1
InChIKey
CNGRCGLLHXRRTQ-SXSFFGRISA-N
Compound name
N-[(2R)-1-[(2S)-2-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

816.2854 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.29268 273.1
[M+Na]+ 839.27462 276.7
[M+NH4]+ 834.31922 276.1
[M+K]+ 855.24856 278.6
[M-H]- 815.27812 270.9
[M+Na-2H]- 837.26007 291.5
[M]+ 816.28485 274.7
[M]- 816.28595 274.7
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