CID 72941955

Imp-321

Structural Information

Molecular Formula
C56H78N18O14S
SMILES
C1=CC(=CC=C1C[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN(C(=O)CNC(=O)CCC(=O)NCCC2=CN=CN2)C(=O)CNC(=O)CCC(=O)NCCC3=CN=CN3)C(=O)N)NC(=O)C4=CC=C(C=C4)NC(=S)NN)O
InChI
InChI=1S/C56H78N18O14S/c57-23-3-1-6-41(70-55(88)43(27-34-7-13-39(75)14-8-34)72-52(85)35-9-11-36(12-10-35)68-56(89)73-59)53(86)71-42(15-20-50(82)83)54(87)69-40(51(58)84)5-2-4-26-74(48(80)30-64-46(78)18-16-44(76)62-24-21-37-28-60-32-66-37)49(81)31-65-47(79)19-17-45(77)63-25-22-38-29-61-33-67-38/h7-14,28-29,32-33,40-43,75H,1-6,15-27,30-31,57,59H2,(H2,58,84)(H,60,66)(H,61,67)(H,62,76)(H,63,77)(H,64,78)(H,65,79)(H,69,87)(H,70,88)(H,71,86)(H,72,85)(H,82,83)(H2,68,73,89)/t40-,41-,42-,43-/m1/s1
InChIKey
ONKCBKDTKZIWHZ-MRWFHJSOSA-N
Compound name
(4R)-4-[[(2R)-6-amino-2-[[(2R)-2-[[4-(aminocarbamothioylamino)benzoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-[[(2R)-1-amino-6-[bis[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2168
Patents

1258.5665 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1259.5738 349.1
[M+Na]+ 1281.5557 342.2
[M-H]- 1257.5592 352.2
[M+NH4]+ 1276.6003 348.3
[M+K]+ 1297.5297 344.8
[M+H-H2O]+ 1241.5638 320.5
[M+HCOO]- 1303.5647 345.9
[M+CH3COO]- 1317.5804 345.9
[M+Na-2H]- 1279.5412 381.8
[M]+ 1258.5660 378.7
[M]- 1258.5670 378.7
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

patents stripe