CID 6476589

1-piperazinecarboxylic acid, 4-[(9s,14s,15r,16s,17r,18r,19r,20s,21s)-16-(acetyloxy)-9,10-dihydro-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-10,26-dioxo-9,4-(epoxy[1,11,13]pentadecatrienoimino)furo[2',3':7,8]naphtho[1,2-d]thiazol-2-yl]-, ethyl ester

Structural Information

Molecular Formula
C45H58N4O13S
SMILES
CCOC(=O)N1CCN(CC1)C2=NC3=C(S2)C4=C(C5=C3C6=C(C(=C5O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N4)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C45H58N4O13S/c1-11-59-44(57)49-18-16-48(17-19-49)43-47-32-29-30-36(53)26(7)39-31(29)41(55)45(9,62-39)60-20-15-28(58-10)23(4)38(61-27(8)50)25(6)35(52)24(5)34(51)21(2)13-12-14-22(3)42(56)46-33(37(30)54)40(32)63-43/h12-15,20-21,23-25,28,34-35,38,51-54H,11,16-19H2,1-10H3,(H,46,56)/b13-12+,20-15+,22-14-/t21-,23+,24+,25+,28-,34-,35+,38+,45-/m0/s1
InChIKey
WXXGPWAISUPNIO-WOZUARINSA-N
Compound name
ethyl 4-[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-28-yl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

894.37213 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.37941 272.4
[M+Na]+ 917.36135 281.4
[M-H]- 893.36485 268.8
[M+NH4]+ 912.40595 274.2
[M+K]+ 933.33529 264.9
[M+H-H2O]+ 877.36939 254.0
[M+HCOO]- 939.37033 275.2
[M+CH3COO]- 953.38598 278.1
[M+Na-2H]- 915.34680 277.4
[M]+ 894.37158 291.5
[M]- 894.37268 291.5
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.