CID 3063844

Alpha-amanitin, 1-l-aspartic acid-4-(2-mercapto-6-methoxy-l-tryptophan)-, 11-oxide

Structural Information

Molecular Formula
C40H55N9O15S
SMILES
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=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/C40H55N9O15S/c1-5-17(2)32-37(60)42-12-29(53)43-26-16-65(63)39-22(21-7-6-20(64-4)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
CBRRSTVGSZVQDG-UHFFFAOYSA-N
Compound name
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-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

933.3538 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 934.36108 282.8
[M+Na]+ 956.34302 285.8
[M-H]- 932.34652 269.0
[M+NH4]+ 951.38762 278.3
[M+K]+ 972.31696 265.3
[M+H-H2O]+ 916.35106 251.8
[M+HCOO]- 978.35200 278.9
[M+CH3COO]- 992.36765 281.4
[M+Na-2H]- 954.32847 269.1
[M]+ 933.35325 286.3
[M]- 933.35435 286.3
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.