CID 134816587

Ahmpatinin ibu

Structural Information

Molecular Formula
C37H61N5O10
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)C)O
InChI
InChI=1S/C37H61N5O10/c1-19(2)15-26(40-36(50)32(20(3)4)42-37(51)33(21(5)6)41-34(48)22(7)8)28(43)17-30(45)38-23(9)35(49)39-27(29(44)18-31(46)47)16-24-11-13-25(52-10)14-12-24/h11-14,19-23,26-29,32-33,43-44H,15-18H2,1-10H3,(H,38,45)(H,39,49)(H,40,50)(H,41,48)(H,42,51)(H,46,47)/t23-,26-,27-,28-,29-,32-,33?/m0/s1
InChIKey
NEODNODGTKDXHR-DJLKQYDLSA-N
Compound name
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[3-methyl-2-(2-methylpropanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-(4-methoxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.44183 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.44911 266.2
[M+Na]+ 758.43105 265.0
[M-H]- 734.43455 273.2
[M+NH4]+ 753.47565 269.6
[M+K]+ 774.40499 257.1
[M+H-H2O]+ 718.43909 245.1
[M+HCOO]- 780.44003 270.3
[M+CH3COO]- 794.45568 299.9
[M+Na-2H]- 756.41650 304.6
[M]+ 735.44128 308.5
[M]- 735.44238 308.5
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.