CID 457143

2-[[(5s,6s)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propanoyl]-methyl-amino]-6-methyl-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C45H52N2O22
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)N(C)C(=O)C(CO)(CO)CO
InChI
InChI=1S/C45H52N2O22/c1-14-6-21-27(34(57)24(14)40(61)46-15(2)41(62)63)26-19(9-20-28(35(26)58)31(54)18-7-17(65-5)8-22(51)25(18)30(20)53)32(55)38(21)68-43-37(60)39(69-42-36(59)33(56)23(52)10-66-42)29(16(3)67-43)47(4)44(64)45(11-48,12-49)13-50/h6-9,15-16,23,29,32-33,36-39,42-43,48-52,55-60H,10-13H2,1-5H3,(H,46,61)(H,62,63)/t15?,16?,23?,29?,32-,33?,36?,37?,38-,39?,42?,43?/m0/s1
InChIKey
QFQFVTWEAIVJSF-XMCGBTHQSA-N
Compound name
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propanoyl]-methylamino]-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-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

972.30115 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.30843 303.2
[M+Na]+ 995.29037 305.3
[M-H]- 971.29387 305.0
[M+NH4]+ 990.33497 305.5
[M+K]+ 1011.2643 300.1
[M+H-H2O]+ 955.29841 294.6
[M+HCOO]- 1017.2994 305.9
[M+CH3COO]- 1031.3150 308.1
[M+Na-2H]- 993.27582 332.3
[M]+ 972.30060 320.1
[M]- 972.30170 320.1
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.