CID 135462992

Streptovaricin

Structural Information

Molecular Formula
C40H51NO14
SMILES
C[C@@H]1/C=C\C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=O)C(=C4C3=C(/C(=C/[C@@]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1O)C)O)C(=O)OC)O)C)O)(C)O)/C)OCO4)C)OC(=O)C)C)/C
InChI
InChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14+/t16-,20-,22+,27-,29-,30-,32-,37-,40-/m1/s1
InChIKey
JDECNKBYILMOLE-CJQFIEQYSA-N
Compound name
methyl (7E,9Z,11R,12R,13R,14R,15R,16R,17S,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,31-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
2
Annotation Hits

13
References

1138
Patents

769.33093 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.33821 268.2
[M+Na]+ 792.32015 273.6
[M-H]- 768.32365 263.7
[M+NH4]+ 787.36475 268.6
[M+K]+ 808.29409 256.7
[M+H-H2O]+ 752.32819 254.2
[M+HCOO]- 814.32913 270.0
[M+CH3COO]- 828.34478 272.8
[M+Na-2H]- 790.30560 275.3
[M]+ 769.33038 280.0
[M]- 769.33148 280.0
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

patents stripe