CID 502156

Ac-tyr-cys(x1)-lys-lys-cys(x1)-cys(x2)-tyr-his-cys(x2)-gln-oh

Structural Information

Molecular Formula
C55H77N15O15S4
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCCN)CCCCN)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC4=CC=C(C=C4)O)CC5=CN=CN5)C(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C55H77N15O15S4/c1-29(71)61-38(20-30-8-12-33(72)13-9-30)48(77)68-41-24-86-89-27-44(67-47(76)36(7-3-5-19-57)62-46(75)35(63-51(41)80)6-2-4-18-56)54(83)70-43-26-88-87-25-42(52(81)64-37(55(84)85)16-17-45(58)74)69-50(79)40(22-32-23-59-28-60-32)66-49(78)39(65-53(43)82)21-31-10-14-34(73)15-11-31/h8-15,23,28,35-44,72-73H,2-7,16-22,24-27,56-57H2,1H3,(H2,58,74)(H,59,60)(H,61,71)(H,62,75)(H,63,80)(H,64,81)(H,65,82)(H,66,78)(H,67,76)(H,68,77)(H,69,79)(H,70,83)(H,84,85)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
KZSIXCYMBPGEPQ-BLDAPKAQSA-N
Compound name
(2S)-2-[[(4R,7S,10S,13R)-13-[[(4R,7S,10S,13R)-13-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-7,10-bis(4-aminobutyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-10-[(4-hydroxyphenyl)methyl]-7-(1H-imidazol-5-ylmethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1315.4607 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1316.4680 330.4
[M+Na]+ 1338.4499 336.1
[M-H]- 1314.4534 326.5
[M+NH4]+ 1333.4945 330.3
[M+K]+ 1354.4239 317.6
[M+H-H2O]+ 1298.4580 299.4
[M+HCOO]- 1360.4589 329.0
[M+CH3COO]- 1374.4746 329.7
[M+Na-2H]- 1336.4354 345.1
[M]+ 1315.4602 356.7
[M]- 1315.4612 356.7
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

No patent data available for this compound.