CID 3063843

Alpha-amanitin, 1-l-aspartic acid-4-(2-mercapto-6-methoxy-l-tryptophan)-, de-s-oxide

Structural Information

Molecular Formula
C40H55N9O14S
SMILES
CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)OC
InChI
InChI=1S/C40H55N9O14S/c1-5-17(2)32-37(60)42-12-29(53)43-26-16-64-39-22(21-7-6-20(63-4)9-23(21)46-39)10-24(34(57)41-13-30(54)47-32)44-38(61)33(18(3)28(52)15-50)48-36(59)27-8-19(51)14-49(27)40(62)25(11-31(55)56)45-35(26)58/h6-7,9,17-19,24-28,32-33,46,50-52H,5,8,10-16H2,1-4H3,(H,41,57)(H,42,60)(H,43,53)(H,44,61)(H,45,58)(H,47,54)(H,48,59)(H,55,56)
InChIKey
QBAPQGBNFWTPBX-UHFFFAOYSA-N
Compound name
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-methoxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

917.35895 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.36623 282.2
[M+Na]+ 940.34817 285.4
[M-H]- 916.35167 268.1
[M+NH4]+ 935.39277 277.7
[M+K]+ 956.32211 265.1
[M+H-H2O]+ 900.35621 250.7
[M+HCOO]- 962.35715 278.3
[M+CH3COO]- 976.37280 280.9
[M+Na-2H]- 938.33362 268.2
[M]+ 917.35840 286.2
[M]- 917.35950 286.2
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

No patent data available for this compound.