CID 49767765

(2z)-2-[2-[[(5s)-5-(benzyloxycarbonylamino)-6-[[(1s)-1-benzyloxycarbonyl-5-[[(z)-3-carboxy-5-hydroxy-5-oxo-pent-2-enoyl]amino]pentyl]amino]-6-oxo-hexyl]amino]-2-oxo-ethylidene]butanedioic acid

Structural Information

Molecular Formula
C39H46N4O15
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CCCCNC(=O)/C=C(/CC(=O)O)\C(=O)O)NC(=O)[C@H](CCCCNC(=O)/C=C(/CC(=O)O)\C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C39H46N4O15/c44-31(19-27(36(51)52)21-33(46)47)40-17-9-7-15-29(43-39(56)58-24-26-13-5-2-6-14-26)35(50)42-30(38(55)57-23-25-11-3-1-4-12-25)16-8-10-18-41-32(45)20-28(37(53)54)22-34(48)49/h1-6,11-14,19-20,29-30H,7-10,15-18,21-24H2,(H,40,44)(H,41,45)(H,42,50)(H,43,56)(H,46,47)(H,48,49)(H,51,52)(H,53,54)/b27-19-,28-20-/t29-,30-/m0/s1
InChIKey
RBTLOPWJZMOKDH-YCDHCDGWSA-N
Compound name
(2Z)-2-[2-[[(5S)-6-[[(2S)-6-[[(Z)-3,4-dicarboxybut-2-enoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-2-oxoethylidene]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

810.29596 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.30324 263.3
[M+Na]+ 833.28518 260.9
[M-H]- 809.28868 267.9
[M+NH4]+ 828.32978 264.9
[M+K]+ 849.25912 253.8
[M+H-H2O]+ 793.29322 240.6
[M+HCOO]- 855.29416 265.8
[M+CH3COO]- 869.30981 297.7
[M+Na-2H]- 831.27063 294.9
[M]+ 810.29541 293.4
[M]- 810.29651 293.4
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.