CID 71597409

(3s,4s)-3-hydroxy-4-[[(2s)-2-[[(3s,4s)-3-hydroxy-4-[[(2s)-2-[[(2s)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-6-methyl-heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoic acid

Structural Information

Molecular Formula
C38H63N5O10
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[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@H](CC1=CC=C(C=C1)O)NC(=O)CC(C)C)O
InChI
InChI=1S/C38H63N5O10/c1-20(2)14-27(30(45)18-33(48)39-24(9)36(51)41-28(15-21(3)4)31(46)19-34(49)50)42-38(53)35(23(7)8)43-37(52)29(40-32(47)16-22(5)6)17-25-10-12-26(44)13-11-25/h10-13,20-24,27-31,35,44-46H,14-19H2,1-9H3,(H,39,48)(H,40,47)(H,41,51)(H,42,53)(H,43,52)(H,49,50)/t24-,27-,28-,29-,30-,31-,35-/m0/s1
InChIKey
BTPZHMVYSZVHTH-SDBWTMPISA-N
Compound name
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

749.4575 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.46478 268.2
[M+Na]+ 772.44672 266.7
[M-H]- 748.45022 275.0
[M+NH4]+ 767.49132 271.4
[M+K]+ 788.42066 259.4
[M+H-H2O]+ 732.45476 246.8
[M+HCOO]- 794.45570 272.0
[M+CH3COO]- 808.47135 300.9
[M+Na-2H]- 770.43217 306.6
[M]+ 749.45695 309.8
[M]- 749.45805 309.8
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.