CID 456485

(2r)-2-[[(5s,6s)-5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid

Structural Information

Molecular Formula
C39H42N2O19
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](CO)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
InChI
InChI=1S/C39H42N2O19/c1-10-4-16-23(30(49)20(10)36(53)41-17(8-42)37(54)55)22-14(7-15-24(31(22)50)27(46)13-5-12(56-3)6-18(43)21(13)26(15)45)28(47)34(16)59-39-33(52)35(25(40)11(2)58-39)60-38-32(51)29(48)19(44)9-57-38/h4-7,11,17,19,25,28-29,32-35,38-39,42-44,47-52H,8-9,40H2,1-3H3,(H,41,53)(H,54,55)/t11?,17-,19?,25?,28+,29?,32?,33?,34+,35?,38?,39?/m1/s1
InChIKey
JNJSOWKXFVKKCL-WJZOFBROSA-N
Compound name
(2R)-2-[[(5S,6S)-5-[5-amino-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

842.23816 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.24544 279.6
[M+Na]+ 865.22738 282.5
[M-H]- 841.23088 278.4
[M+NH4]+ 860.27198 281.8
[M+K]+ 881.20132 279.2
[M+H-H2O]+ 825.23542 272.2
[M+HCOO]- 887.23636 282.7
[M+CH3COO]- 901.25201 285.5
[M+Na-2H]- 863.21283 307.6
[M]+ 842.23761 296.7
[M]- 842.23871 296.7
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

No patent data available for this compound.