CID 26116

13567-11-8

Structural Information

Molecular Formula
C39H54N10O12S
SMILES
CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(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)
InChIKey
JPQAXLYDHQQGBO-UHFFFAOYSA-N
Compound name
2-[34-butan-2-yl-8,22-dihydroxy-13-(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
7
Annotation Hits

0
References

84
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 282.6
[M+Na]+ 909.35352 285.9
[M-H]- 885.35702 268.3
[M+NH4]+ 904.39812 278.3
[M+K]+ 925.32746 266.7
[M+H-H2O]+ 869.36156 250.6
[M+HCOO]- 931.36250 278.8
[M+CH3COO]- 945.37815 281.3
[M+Na-2H]- 907.33897 270.4
[M]+ 886.36375 289.2
[M]- 886.36485 289.2
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.