CID 5496452

Bild 1633se

Structural Information

Molecular Formula
C47H81N3O8
SMILES
CC[C@H](C(C)(C)C)NC(=O)[C@@H](CC(=O)[C@@H](CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)CC1CCCCC1)CC(=O)C(C)(C)C)C2(CCCC2)C(=O)O
InChI
InChI=1S/C47H81N3O8/c1-15-36(44(5,6)7)48-40(54)33(47(43(57)58)23-19-20-24-47)28-34(51)32(27-37(53)45(8,9)10)26-35(52)39(46(11,12)13)49-41(55)38(29(2)3)50(14)42(56)30(4)25-31-21-17-16-18-22-31/h29-33,36,38-39H,15-28H2,1-14H3,(H,48,54)(H,49,55)(H,57,58)/t30-,32+,33-,36-,38+,39-/m1/s1
InChIKey
RKUBNBVQLOVASJ-AXXYPCERSA-N
Compound name
1-[(2S,5R,8S)-8-[[(2S)-2-[[(2R)-3-cyclohexyl-2-methylpropanoyl]-methylamino]-3-methylbutanoyl]amino]-5-(3,3-dimethyl-2-oxobutyl)-1-[[(3R)-2,2-dimethylpentan-3-yl]amino]-9,9-dimethyl-1,4,7-trioxodecan-2-yl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

815.60236 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.60964 256.9
[M+Na]+ 838.59158 274.1
[M-H]- 814.59508 277.6
[M+NH4]+ 833.63618 284.9
[M+K]+ 854.56552 279.9
[M+H-H2O]+ 798.59962 259.8
[M+HCOO]- 860.60056 239.2
[M+CH3COO]- 874.61621 309.4
[M+Na-2H]- 836.57703 250.8
[M]+ 815.60181 260.8
[M]- 815.60291 260.8
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.