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 270.8
[M+Na]+ 839.27462 273.8
[M-H]- 815.27812 269.3
[M+NH4]+ 834.31922 272.4
[M+K]+ 855.24856 267.6
[M+H-H2O]+ 799.28266 254.5
[M+HCOO]- 861.28360 273.4
[M+CH3COO]- 875.29925 276.5
[M+Na-2H]- 837.26007 289.7
[M]+ 816.28485 292.1
[M]- 816.28595 292.1
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