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

186
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

patents stripe