CID 155802420

Dtxsid501319338

Structural Information

Molecular Formula
C44H71N5O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H](CC(C)C)[C@@H](CC(=O)NC([C@H](C)CC)C(=O)N[C@H](C)C(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)O)OC(=O)[C@H](C(C)C)O
InChI
InChI=1S/C44H71N5O11/c1-12-27(7)36(47-35(51)24-34(50)31(22-25(3)4)46-40(54)38(28(8)13-2)60-44(58)37(52)26(5)6)39(53)45-29(9)41(55)48(10)33(23-30-18-15-14-16-19-30)42(56)49-21-17-20-32(49)43(57)59-11/h14-16,18-19,25-29,31-34,36-38,50,52H,12-13,17,20-24H2,1-11H3,(H,45,53)(H,46,54)(H,47,51)/t27-,28+,29-,31-,32+,33-,34-,36?,37+,38+/m1/s1
InChIKey
XLJBQXZXIWSYHO-JUXXTOFYSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[(2R)-2-[[(3R)-2-[[(3R,4R)-3-hydroxy-4-[[(2S,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.515 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.52228 281.5
[M+Na]+ 868.50422 280.1
[M-H]- 844.50772 290.0
[M+NH4]+ 863.54882 284.9
[M+K]+ 884.47816 271.9
[M+H-H2O]+ 828.51226 258.6
[M+HCOO]- 890.51320 285.2
[M+CH3COO]- 904.52885 315.4
[M+Na-2H]- 866.48967 314.5
[M]+ 845.51445 325.0
[M]- 845.51555 325.0
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.