CID 114856

Amanullin

Structural Information

Molecular Formula
C39H54N10O12S
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)N)O)C(C)CC)C5=C(N3)C=C(C=C5)O
InChI
InChI=1S/C39H54N10O12S/c1-5-17(3)31-36(58)42-13-29(53)43-26-16-62(61)38-22(21-8-7-19(50)9-23(21)46-38)11-24(33(55)41-14-30(54)47-31)44-37(59)32(18(4)6-2)48-35(57)27-10-20(51)15-49(27)39(60)25(12-28(40)52)45-34(26)56/h7-9,17-18,20,24-27,31-32,46,50-51H,5-6,10-16H2,1-4H3,(H2,40,52)(H,41,55)(H,42,58)(H,43,53)(H,44,59)(H,45,56)(H,47,54)(H,48,57)
InChIKey
QQLVIKWYAVVKKF-UHFFFAOYSA-N
Compound name
2-[13,34-di(butan-2-yl)-8,22-dihydroxy-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]acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

886.3643 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.37158 283.9
[M+Na]+ 909.35352 287.6
[M-H]- 885.35702 269.3
[M+NH4]+ 904.39812 279.6
[M+K]+ 925.32746 267.6
[M+H-H2O]+ 869.36156 252.5
[M+HCOO]- 931.36250 280.1
[M+CH3COO]- 945.37815 282.6
[M+Na-2H]- 907.33897 270.9
[M]+ 886.36375 289.3
[M]- 886.36485 289.3
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.