CID 464492

Boc-leu-asn-[phe-chohch2)-pro]-ile-val-ome

Structural Information

Molecular Formula
C42H69N7O10
SMILES
CCC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)C1CCCN1CC([C@H](CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C42H69N7O10/c1-11-26(6)35(39(55)47-34(25(4)5)40(56)58-10)48-38(54)31-18-15-19-49(31)23-32(50)28(21-27-16-13-12-14-17-27)44-37(53)30(22-33(43)51)45-36(52)29(20-24(2)3)46-41(57)59-42(7,8)9/h12-14,16-17,24-26,28-32,34-35,50H,11,15,18-23H2,1-10H3,(H2,43,51)(H,44,53)(H,45,52)(H,46,57)(H,47,55)(H,48,54)/t26?,28-,29?,30?,31?,32?,34?,35?/m0/s1
InChIKey
BAUWWONEVLTNTD-VPKYJVIDSA-N
Compound name
methyl 2-[[2-[[1-[(3S)-3-[[4-amino-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoyl]amino]-2-hydroxy-4-phenylbutyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

831.5106 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.51788 278.4
[M+Na]+ 854.49982 276.9
[M-H]- 830.50332 284.5
[M+NH4]+ 849.54442 281.2
[M+K]+ 870.47376 271.8
[M+H-H2O]+ 814.50786 255.0
[M+HCOO]- 876.50880 281.5
[M+CH3COO]- 890.52445 316.9
[M+Na-2H]- 852.48527 312.5
[M]+ 831.51005 318.3
[M]- 831.51115 318.3
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.