CID 163111693

Methyl 1-[2-[[1-[5-amino-2-[[2-[[2-[[2-[9-[4-(4-hydroxyphenyl)butanoylamino]nonanoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

Structural Information

Molecular Formula
C64H99N9O12
SMILES
CCC(C)C(C(=O)N(C)C(C(C)C)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)N(C)C(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)OC)NC(=O)C(CC(C)C)N(C)C(=O)CCCCCCCCNC(=O)CCCC4=CC=C(C=C4)O
InChI
InChI=1S/C64H99N9O12/c1-11-44(6)56(68-58(78)51(40-42(2)3)69(7)55(77)30-19-14-12-13-15-20-37-66-54(76)29-21-26-45-31-33-47(74)34-32-45)63(83)71(9)57(43(4)5)59(79)67-48(35-36-53(65)75)60(80)72-38-22-27-49(72)61(81)70(8)52(41-46-24-17-16-18-25-46)62(82)73-39-23-28-50(73)64(84)85-10/h16-18,24-25,31-34,42-44,48-52,56-57,74H,11-15,19-23,26-30,35-41H2,1-10H3,(H2,65,75)(H,66,76)(H,67,79)(H,68,78)
InChIKey
NSVRPKQYFYOKJR-UHFFFAOYSA-N
Compound name
methyl 1-[2-[[1-[5-amino-2-[[2-[[2-[[2-[9-[4-(4-hydroxyphenyl)butanoylamino]nonanoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1185.7413 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1186.7486 346.3
[M+Na]+ 1208.7305 343.5
[M-H]- 1184.7340 356.3
[M+NH4]+ 1203.7751 349.3
[M+K]+ 1224.7045 337.6
[M+H-H2O]+ 1168.7386 319.1
[M+HCOO]- 1230.7395 347.8
[M+CH3COO]- 1244.7552 348.4
[M+Na-2H]- 1206.7160 380.5
[M]+ 1185.7408 392.5
[M]- 1185.7418 392.5
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.