CID 118984393

Amanin

Structural Information

Molecular Formula
C39H53N9O14S
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H]2CS(=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)O)O)[C@@H](C)[C@H](CO)O)C5=CC=CC=C5N3
InChI
InChI=1S/C39H53N9O14S/c1-4-17(2)31-36(59)41-12-28(52)42-25-16-63(62)38-21(20-7-5-6-8-22(20)45-38)10-23(33(56)40-13-29(53)46-31)43-37(60)32(18(3)27(51)15-49)47-35(58)26-9-19(50)14-48(26)39(61)24(11-30(54)55)44-34(25)57/h5-8,17-19,23-27,31-32,45,49-51H,4,9-16H2,1-3H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)/t17-,18-,19+,23-,24-,25+,26-,27-,31-,32-,63?/m0/s1
InChIKey
QCZXQEYEVLCQHL-OEPUBGLGSA-N
Compound name
2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-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),19,21,23-tetraen-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

0
References

0
Patents

903.34326 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.35054 278.5
[M+Na]+ 926.33248 281.5
[M-H]- 902.33598 264.4
[M+NH4]+ 921.37708 274.0
[M+K]+ 942.30642 261.4
[M+H-H2O]+ 886.34052 247.0
[M+HCOO]- 948.34146 274.6
[M+CH3COO]- 962.35711 277.3
[M+Na-2H]- 924.31793 264.3
[M]+ 903.34271 282.4
[M]- 903.34381 282.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.