CID 135474562

Streptovaricin a

Structural Information

Molecular Formula
C42H53NO16
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]([C@](/C=C(/C2=C3C4=C(C(=C(C(=C4C(=O)C(=C3OCO2)C)O)NC(=O)/C(=C/C=C\[C@]([C@H]1O)(C)O)/C)C)OC(=O)C)\C)(C)O)O)C)OC(=O)C)C(=O)OC)O
InChI
InChI=1S/C42H53NO16/c1-17-13-12-14-41(9,53)37(49)21(5)31(47)28(40(52)55-11)36(59-24(8)45)22(6)38(50)42(10,54)15-18(2)33-27-25-26(30(46)20(4)34(27)57-16-56-33)32(48)29(43-39(17)51)19(3)35(25)58-23(7)44/h12-15,21-22,28,31,36-38,47-50,53-54H,16H2,1-11H3,(H,43,51)/b14-12-,17-13+,18-15+/t21-,22-,28+,31+,36+,37-,38+,41-,42+/m0/s1
InChIKey
DAQTVVQVNADAHI-UTLNPYKCSA-N
Compound name
methyl (7E,9Z,11S,12S,13S,14R,15R,16R,17R,18R,19R,20E)-2,16-diacetyloxy-11,12,14,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.3364 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.34368 274.8
[M+Na]+ 850.32562 279.5
[M+NH4]+ 845.37022 277.3
[M+K]+ 866.29956 285.3
[M-H]- 826.32912 274.3
[M+Na-2H]- 848.31107 285.6
[M]+ 827.33585 276.1
[M]- 827.33695 276.1
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