CID 457702

2-[[(5s,6s)-1,6,9,14-tetrahydroxy-5-[[(2s)-8-hydroxy-2-(2-hydroxyethoxy)-4,5-dimethyl-3,4a,5,7,8,8a-hexahydro-2h-pyrano[4,3-b][1,4]oxazin-7-yl]oxy]-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C39H42N2O16
SMILES
CC1C2C(C(C(O1)O[C@@H]3[C@H](C4=CC5=C(C(=C4C6=C3C=C(C(=C6O)C(=O)NC(C)C(=O)O)C)O)C(=O)C7=C(C5=O)C(=CC(=C7)OC)O)O)O)O[C@@H](CN2C)OCCO
InChI
InChI=1S/C39H42N2O16/c1-13-8-20-26(32(47)23(13)37(50)40-14(2)38(51)52)25-18(11-19-27(33(25)48)30(45)17-9-16(53-5)10-21(43)24(17)29(19)44)31(46)35(20)57-39-34(49)36-28(15(3)55-39)41(4)12-22(56-36)54-7-6-42/h8-11,14-15,22,28,31,34-36,39,42-43,46-49H,6-7,12H2,1-5H3,(H,40,50)(H,51,52)/t14?,15?,22-,28?,31-,34?,35-,36?,39?/m0/s1
InChIKey
QOKPPEPVKLPSRP-QYVSTJIVSA-N
Compound name
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[[(2S)-8-hydroxy-2-(2-hydroxyethoxy)-4,5-dimethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[4,3-b][1,4]oxazin-7-yl]oxy]-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.2534 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.26068 272.8
[M+Na]+ 817.24262 275.8
[M-H]- 793.24612 269.5
[M+NH4]+ 812.28722 274.4
[M+K]+ 833.21656 269.2
[M+H-H2O]+ 777.25066 264.9
[M+HCOO]- 839.25160 275.5
[M+CH3COO]- 853.26725 278.6
[M+Na-2H]- 815.22807 295.0
[M]+ 794.25285 290.6
[M]- 794.25395 290.6
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

No patent data available for this compound.