CID 6481500

Bdbm9712

Structural Information

Molecular Formula
C31H52N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1CCCCC1)C(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)OCC(C)C
InChI
InChI=1S/C31H52N6O8/c1-6-11-21(26(39)29(42)33-16-23(38)35-25(27(32)40)20-12-8-7-9-13-20)34-28(41)22-14-10-15-37(22)30(43)24(19(4)5)36-31(44)45-17-18(2)3/h18-22,24-25H,6-17H2,1-5H3,(H2,32,40)(H,33,42)(H,34,41)(H,35,38)(H,36,44)/t21?,22-,24-,25-/m0/s1
InChIKey
IYQLFUUOCVSVEW-NABAOSCDSA-N
Compound name
2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.38464 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.39192 237.0
[M+Na]+ 659.37386 258.8
[M-H]- 635.37736 255.8
[M+NH4]+ 654.41846 254.1
[M+K]+ 675.34780 249.6
[M+H-H2O]+ 619.38190 242.4
[M+HCOO]- 681.38284 225.9
[M+CH3COO]- 695.39849 281.6
[M+Na-2H]- 657.35931 277.0
[M]+ 636.38409 227.3
[M]- 636.38519 227.3
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.