CID 21776326

Schembl13091593

Structural Information

Molecular Formula
C42H70N4O4S2
SMILES
CC(=O)N[C@@H](CSSCC(/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C)NC(=O)C)/C=C/CCCCCCCCC(=O)N(C)/C=C/CC=C
InChI
InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40?/m1/s1
InChIKey
UJORQZOJHPJQER-GYHVPXIPSA-N
Compound name
(E,12R)-12-acetamido-13-[[(E)-2-acetamido-13-[methyl-[(1E)-penta-1,4-dienyl]amino]-13-oxotridec-3-enyl]disulfanyl]-N-methyl-N-[(1E)-penta-1,4-dienyl]tridec-10-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

758.4838 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.49108 300.5
[M+Na]+ 781.47302 313.7
[M-H]- 757.47652 299.8
[M+NH4]+ 776.51762 312.4
[M+K]+ 797.44696 315.4
[M+H-H2O]+ 741.48106 301.3
[M+HCOO]- 803.48200 288.7
[M+CH3COO]- 817.49765 301.6
[M+Na-2H]- 779.45847 285.9
[M]+ 758.48325 295.7
[M]- 758.48435 295.7
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