CID 9832760

Bild-1357

Structural Information

Molecular Formula
C51H76N6O8
SMILES
CC[C@H](C(C)(C)C)NC(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@H](CC(=O)N2CCCC2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)C(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C51H76N6O8/c1-11-38(49(4,5)6)53-46(62)42(51(48(64)65)26-18-19-27-51)55-43(59)37(32-39(58)57-28-20-21-29-57)52-45(61)41(50(7,8)9)54-44(60)40(33(2)3)56(10)47(63)36(30-34-22-14-12-15-23-34)31-35-24-16-13-17-25-35/h12-17,22-25,33,36-38,40-42H,11,18-21,26-32H2,1-10H3,(H,52,61)(H,53,62)(H,54,60)(H,55,59)(H,64,65)/t37-,38+,40-,41+,42+/m0/s1
InChIKey
QRACUPFHILQVKO-ZEIRWQBWSA-N
Compound name
1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

900.57245 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.57973 279.3
[M+Na]+ 923.56167 282.6
[M-H]- 899.56517 288.5
[M+NH4]+ 918.60627 284.3
[M+K]+ 939.53561 276.2
[M+H-H2O]+ 883.56971 254.1
[M+HCOO]- 945.57065 284.6
[M+CH3COO]- 959.58630 322.8
[M+Na-2H]- 921.54712 310.0
[M]+ 900.57190 324.8
[M]- 900.57300 324.8
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.