CID 71311817

1926163-49-6

Structural Information

Molecular Formula
C62H75N11O15S2
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C(C(=O)O2)C3=CC=C(C=C3)N4C(=O)CC(C4=O)SCCC(=O)NC[C@@](C)(C[C@H]5C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H]6CSC7=C(C[C@@H](C(=O)N5)NC(=O)[C@@H](NC(=O)[C@@H]8C[C@@H](CN8C6=O)O)C)C9=CC=CC=C9N7)[C@H](C)O)C)O)C
InChI
InChI=1S/C62H75N11O15S2/c1-8-71(9-2)36-18-19-38-30(3)50(61(86)88-46(38)22-36)34-14-16-35(17-15-34)73-49(77)25-47(60(73)85)89-21-20-48(76)63-29-62(7,87)26-43-55(81)64-32(5)53(79)70-51(33(6)74)57(83)68-44-28-90-58-40(39-12-10-11-13-41(39)69-58)24-42(54(80)67-43)66-52(78)31(4)65-56(82)45-23-37(75)27-72(45)59(44)84/h10-19,22,31-33,37,42-45,47,51,69,74-75,87H,8-9,20-21,23-29H2,1-7H3,(H,63,76)(H,64,81)(H,65,82)(H,66,78)(H,67,80)(H,68,83)(H,70,79)/t31-,32-,33-,37-,42-,43-,44-,45-,47?,51+,62+/m0/s1
InChIKey
GNSRKMXDGGXWDM-AZPABDIKSA-N
Compound name
3-[1-[4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-[(2R)-2-hydroxy-3-[(1S,14R,18S,20S,23S,28S,31S,34R)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1277.4885 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1278.4958 351.1
[M+Na]+ 1300.4777 360.0
[M+NH4]+ 1295.5223 356.8
[M+K]+ 1316.4517 357.8
[M-H]- 1276.4812 353.8
[M+Na-2H]- 1298.4632 362.0
[M]+ 1277.4880 356.5
[M]- 1277.4890 356.5
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.