CID 6482426

L-alaninamide, n-(pyrazinylcarbonyl)-l-leucylisoleucyl-n1-[(1s)-3-[[2-[[[5-(acetylamino)-1,3,4-thiadiazol-2-yl]sulfonyl]amino]-2-oxoethyl]amino]-1-ethyl-2,3-dioxopropyl]-3-cyclohexyl-

Structural Information

Molecular Formula
C37H55N11O10S2
SMILES
CC[C@H](C)C(C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)C2=NN=C(S2)NC(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)C3=NC=CN=C3
InChI
InChI=1S/C37H55N11O10S2/c1-7-21(5)29(45-32(53)25(16-20(3)4)43-33(54)27-18-38-14-15-39-27)34(55)44-26(17-23-12-10-9-11-13-23)31(52)42-24(8-2)30(51)35(56)40-19-28(50)48-60(57,58)37-47-46-36(59-37)41-22(6)49/h14-15,18,20-21,23-26,29H,7-13,16-17,19H2,1-6H3,(H,40,56)(H,42,52)(H,43,54)(H,44,55)(H,45,53)(H,48,50)(H,41,46,49)/t21-,24-,25-,26-,29?/m0/s1
InChIKey
XEMIEQMEUCKSPZ-NCCVZWGESA-N
Compound name
N-[(2S)-1-[[(3S)-1-[[(2S)-1-[[(3S)-1-[[2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

877.3575 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.36478 273.1
[M+Na]+ 900.34672 274.1
[M-H]- 876.35022 274.7
[M+NH4]+ 895.39132 275.6
[M+K]+ 916.32066 265.9
[M+H-H2O]+ 860.35476 250.5
[M+HCOO]- 922.35570 275.8
[M+CH3COO]- 936.37135 278.3
[M+Na-2H]- 898.33217 299.3
[M]+ 877.35695 317.6
[M]- 877.35805 317.6
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.