CID 453495

Methyl (2s)-2-[[(2s,3s)-2-[[(2s)-1-[(2s,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C32H50N4O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H50N4O8/c1-9-20(4)25(28(39)34-24(19(2)3)30(41)43-8)35-27(38)23-16-13-17-36(23)29(40)26(37)22(18-21-14-11-10-12-15-21)33-31(42)44-32(5,6)7/h10-12,14-15,19-20,22-26,37H,9,13,16-18H2,1-8H3,(H,33,42)(H,34,39)(H,35,38)/t20-,22-,23-,24-,25-,26-/m0/s1
InChIKey
CJLQQUNQAQXBSP-YNAZAZDCSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.36285 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.37013 230.1
[M+Na]+ 641.35207 248.6
[M-H]- 617.35557 245.0
[M+NH4]+ 636.39667 247.9
[M+K]+ 657.32601 242.0
[M+H-H2O]+ 601.36011 237.8
[M+HCOO]- 663.36105 223.2
[M+CH3COO]- 677.37670 270.5
[M+Na-2H]- 639.33752 233.5
[M]+ 618.36230 226.8
[M]- 618.36340 226.8
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.