CID 71586969

Gamma-amanitin, de-s-oxide

Structural Information

Molecular Formula
C39H54N10O12S
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CSC3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)C(NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@@H](C)O)C5=C(N3)C=C(C=C5)O
InChI
InChI=1S/C39H54N10O12S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-62-38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)/t16-,17-,18+,20+,24-,25+,26-,27-,31-,32?/m0/s1
InChIKey
JPQAXLYDHQQGBO-YYZHSDCXSA-N
Compound name
2-[(1R,4R,8R,10S,16S,34S)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-13-[(2R,3R)-3-hydroxybutan-2-yl]-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]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.3643 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.37158 292.3
[M+Na]+ 909.35352 299.7
[M+NH4]+ 904.39812 296.7
[M+K]+ 925.32746 298.1
[M-H]- 885.35702 291.9
[M+Na-2H]- 907.33897 299.4
[M]+ 886.36375 295.6
[M]- 886.36485 295.6
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.