CID 3010494

(2s)-2-[[(2s)-2-acetamido-3-phenyl-propanoyl]amino]-n-[12-[[(1s,2r)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-12-oxo-dodecyl]butanediamide

Structural Information

Molecular Formula
C42H63N7O7
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C
InChI
InChI=1S/C42H63N7O7/c1-4-29(2)38(42(56)47-33(39(44)53)26-31-20-14-12-15-21-31)49-37(52)24-18-10-8-6-5-7-9-11-19-25-45-40(54)35(28-36(43)51)48-41(55)34(46-30(3)50)27-32-22-16-13-17-23-32/h12-17,20-23,29,33-35,38H,4-11,18-19,24-28H2,1-3H3,(H2,43,51)(H2,44,53)(H,45,54)(H,46,50)(H,47,56)(H,48,55)(H,49,52)/t29-,33+,34+,35+,38+/m1/s1
InChIKey
LZIKHISHVSYTGU-JZYQGAGTSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[12-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-12-oxododecyl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

777.4789 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.48618 279.4
[M+Na]+ 800.46812 280.3
[M-H]- 776.47162 283.3
[M+NH4]+ 795.51272 257.9
[M+K]+ 816.44206 274.4
[M+H-H2O]+ 760.47616 256.9
[M+HCOO]- 822.47710 226.4
[M+CH3COO]- 836.49275 312.9
[M+Na-2H]- 798.45357 317.0
[M]+ 777.47835 322.4
[M]- 777.47945 322.4
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.