CID 491580

(2s)-2-[[2-[[3-[[(2s)-2-[[(2s)-2-(isobutoxycarbonylamino)-2-[1-[2-(trimethyl-$l^{4}-sulfanyl)ethoxycarbonyl]-4-piperidyl]acetyl]amino]-4-methyl-pentanoyl]amino]-2-oxo-hexanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C40H64N6O11S
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCN(CC2)C(=O)OCCS(C)(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C40H64N6O11S/c1-9-13-29(34(48)37(51)41-23-31(47)44-33(38(52)53)27-14-11-10-12-15-27)42-35(49)30(22-25(2)3)43-36(50)32(45-39(54)57-24-26(4)5)28-16-18-46(19-17-28)40(55)56-20-21-58(6,7)8/h10-12,14-15,25-26,28-30,32-33H,9,13,16-24H2,1-8H3,(H,41,51)(H,42,49)(H,43,50)(H,44,47)(H,45,54)(H,52,53)/t29?,30-,32-,33-/m0/s1
InChIKey
VMILWURIAFLBCI-OMVUIKPJSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-4-methyl-2-[[(2S)-2-(2-methylpropoxycarbonylamino)-2-[1-[2-(trimethyl-lambda4-sulfanyl)ethoxycarbonyl]piperidin-4-yl]acetyl]amino]pentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.43536 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.44264 271.4
[M+Na]+ 859.42458 271.5
[M-H]- 835.42808 275.8
[M+NH4]+ 854.46918 274.1
[M+K]+ 875.39852 261.2
[M+H-H2O]+ 819.43262 249.6
[M+HCOO]- 881.43356 274.8
[M+CH3COO]- 895.44921 311.4
[M+Na-2H]- 857.41003 305.8
[M]+ 836.43481 310.8
[M]- 836.43591 310.8
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.