CID 491566

Schembl13707987

Structural Information

Molecular Formula
C39H55N5O10
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](C2CCCCC2)NC(=O)C3C4CCC(C4)C3C(=O)O
InChI
InChI=1S/C39H55N5O10/c1-4-11-26(33(46)37(50)40-20-28(45)43-32(39(53)54)23-14-9-6-10-15-23)41-34(47)27(18-21(2)3)42-36(49)31(22-12-7-5-8-13-22)44-35(48)29-24-16-17-25(19-24)30(29)38(51)52/h6,9-10,14-15,21-22,24-27,29-32H,4-5,7-8,11-13,16-20H2,1-3H3,(H,40,50)(H,41,47)(H,42,49)(H,43,45)(H,44,48)(H,51,52)(H,53,54)/t24?,25?,26?,27-,29?,30?,31-,32-/m0/s1
InChIKey
KKDWABGPTJBYQD-AVSGWYEESA-N
Compound name
3-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(S)-carboxy(phenyl)methyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

753.3949 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.40218 264.5
[M+Na]+ 776.38412 263.3
[M-H]- 752.38762 269.8
[M+NH4]+ 771.42872 267.5
[M+K]+ 792.35806 266.4
[M+H-H2O]+ 736.39216 242.4
[M+HCOO]- 798.39310 268.1
[M+CH3COO]- 812.40875 299.7
[M+Na-2H]- 774.36957 293.1
[M]+ 753.39435 299.1
[M]- 753.39545 299.1
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

patents stripe