CID 5273921

(4r,7r,10s,13s,16s)-19-[[(2s)-2-amino-3-methyl-butanoyl]amino]-6,9,12,15,18-pentaoxo-7,10,13,16-tetrasec-butyl-n-[(e)-styryl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Structural Information

Molecular Formula
C43H70N8O7S2
SMILES
CCC(C)[C@@H]1C(=O)N[C@@H](CSSCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)CC)C(C)CC)C(C)CC)NC(=O)[C@H](C(C)C)N)C(=O)N/C=C/C2=CC=CC=C2
InChI
InChI=1S/C43H70N8O7S2/c1-11-25(7)33-40(55)47-30(37(52)45-21-20-29-18-16-15-17-19-29)22-59-60-23-31(46-39(54)32(44)24(5)6)38(53)48-34(26(8)12-2)41(56)50-36(28(10)14-4)43(58)51-35(27(9)13-3)42(57)49-33/h15-21,24-28,30-36H,11-14,22-23,44H2,1-10H3,(H,45,52)(H,46,54)(H,47,55)(H,48,53)(H,49,57)(H,50,56)(H,51,58)/b21-20+/t25?,26?,27?,28?,30-,31?,32-,33+,34-,35-,36-/m0/s1
InChIKey
KAIYBVUCMOTXEJ-WGBQBUAKSA-N
Compound name
(4R,7R,10S,13S,16S)-19-[[(2S)-2-amino-3-methylbutanoyl]amino]-7,10,13,16-tetra(butan-2-yl)-6,9,12,15,18-pentaoxo-N-[(E)-2-phenylethenyl]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.4809 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.48818 293.3
[M+Na]+ 897.47012 298.5
[M-H]- 873.47362 288.3
[M+NH4]+ 892.51472 293.4
[M+K]+ 913.44406 275.8
[M+H-H2O]+ 857.47816 263.7
[M+HCOO]- 919.47910 293.6
[M+CH3COO]- 933.49475 296.0
[M+Na-2H]- 895.45557 310.0
[M]+ 874.48035 322.9
[M]- 874.48145 322.9
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.