CID 464511

Cbz-asn-[phe-chohch2)-pro]-ile-2-eap

Structural Information

Molecular Formula
C40H53N7O7
SMILES
CCC(C)C(C(=O)NCCC1=CN=CC=C1)NC(=O)C2CCCN2CC([C@H](CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C40H53N7O7/c1-3-27(2)36(39(52)43-20-18-29-16-10-19-42-24-29)46-38(51)33-17-11-21-47(33)25-34(48)31(22-28-12-6-4-7-13-28)44-37(50)32(23-35(41)49)45-40(53)54-26-30-14-8-5-9-15-30/h4-10,12-16,19,24,27,31-34,36,48H,3,11,17-18,20-23,25-26H2,1-2H3,(H2,41,49)(H,43,52)(H,44,50)(H,45,53)(H,46,51)/t27?,31-,32?,33?,34?,36?/m0/s1
InChIKey
XBVRBLRTPIVOGB-SNNKUYMFSA-N
Compound name
benzyl N-[4-amino-1-[[(2S)-3-hydroxy-4-[2-[[3-methyl-1-oxo-1-(2-pyridin-3-ylethylamino)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

743.40063 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.40791 264.7
[M+Na]+ 766.38985 267.8
[M-H]- 742.39335 266.2
[M+NH4]+ 761.43445 267.7
[M+K]+ 782.36379 262.2
[M+H-H2O]+ 726.39789 240.4
[M+HCOO]- 788.39883 268.4
[M+CH3COO]- 802.41448 295.6
[M+Na-2H]- 764.37530 289.9
[M]+ 743.40008 303.9
[M]- 743.40118 303.9
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.