CID 3067466

Alpha-amanitin, 1-l-aspartic acid-3-((r)-4-hydroxy-l-valine)-4-(2-mercapto-6-methoxy-l-tryptophan)-

Structural Information

Molecular Formula
C39H53N9O14S
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)CO)C5=C(N3)C=C(C=C5)OC
InChI
InChI=1S/C39H53N9O14S/c1-5-17(2)31-36(58)41-12-28(51)42-26-16-63(61)38-22(21-7-6-20(62-4)9-23(21)45-38)10-24(33(55)40-13-29(52)46-31)43-37(59)32(18(3)15-49)47-35(57)27-8-19(50)14-48(27)39(60)25(11-30(53)54)44-34(26)56/h6-7,9,17-19,24-27,31-32,45,49-50H,5,8,10-16H2,1-4H3,(H,40,55)(H,41,58)(H,42,51)(H,43,59)(H,44,56)(H,46,52)(H,47,57)(H,53,54)
InChIKey
ATVFTSNZRLQRFE-UHFFFAOYSA-N
Compound name
2-[34-butan-2-yl-8-hydroxy-13-(1-hydroxypropan-2-yl)-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

903.34326 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.35054 280.9
[M+Na]+ 926.33248 284.5
[M-H]- 902.33598 266.5
[M+NH4]+ 921.37708 276.4
[M+K]+ 942.30642 263.5
[M+H-H2O]+ 886.34052 250.1
[M+HCOO]- 948.34146 277.1
[M+CH3COO]- 962.35711 279.7
[M+Na-2H]- 924.31793 266.1
[M]+ 903.34271 283.7
[M]- 903.34381 283.7
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.