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 273.2
[M+Na]+ 850.32562 278.4
[M-H]- 826.32912 269.6
[M+NH4]+ 845.37022 273.6
[M+K]+ 866.29956 259.8
[M+H-H2O]+ 810.33366 259.2
[M+HCOO]- 872.33460 274.9
[M+CH3COO]- 886.35025 277.6
[M+Na-2H]- 848.31107 280.9
[M]+ 827.33585 285.2
[M]- 827.33695 285.2
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