CID 364637

Nsc631172

Structural Information

Molecular Formula
C55H77N11O17
SMILES
CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC(=O)C(CCC(=O)O)N
InChI
InChI=1S/C55H77N11O17/c1-28(2)21-38(50(77)64-41(55(82)83)24-32-25-57-36-10-7-6-9-34(32)36)61-51(78)39(23-31-12-14-33(68)15-13-31)62-52(79)42(27-67)65-49(76)37(17-19-46(72)73)60-53(80)43-11-8-20-66(43)54(81)40(22-29(3)4)63-47(74)30(5)59-44(69)26-58-48(75)35(56)16-18-45(70)71/h6-7,9-10,12-15,25,28-30,35,37-43,57,67-68H,8,11,16-24,26-27,56H2,1-5H3,(H,58,75)(H,59,69)(H,60,80)(H,61,78)(H,62,79)(H,63,74)(H,64,77)(H,65,76)(H,70,71)(H,72,73)(H,82,83)
InChIKey
CDXQRFXFRJCQFY-UHFFFAOYSA-N
Compound name
4-amino-5-[[2-[[1-[[1-[2-[[4-carboxy-1-[[1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1163.5499 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1164.5572 338.0
[M+Na]+ 1186.5391 329.3
[M-H]- 1162.5426 346.4
[M+NH4]+ 1181.5837 338.2
[M+K]+ 1202.5131 331.6
[M+H-H2O]+ 1146.5472 309.4
[M+HCOO]- 1208.5481 336.5
[M+CH3COO]- 1222.5638 337.1
[M+Na-2H]- 1184.5246 371.4
[M]+ 1163.5494 368.2
[M]- 1163.5504 368.2
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.