CID 501715

Boc-ser-(2r, 3s)-ahpba-nh-ch2-c6h11

Structural Information

Molecular Formula
C25H39N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NCC2CCCCC2)O
InChI
InChI=1S/C25H39N3O6/c1-25(2,3)34-24(33)28-20(16-29)22(31)27-19(14-17-10-6-4-7-11-17)21(30)23(32)26-15-18-12-8-5-9-13-18/h4,6-7,10-11,18-21,29-30H,5,8-9,12-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,33)/t19-,20-,21+/m0/s1
InChIKey
RHDDFRUABCLTJQ-PCCBWWKXSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R)-4-(cyclohexylmethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.28387 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.29115 213.5
[M+Na]+ 500.27309 207.8
[M-H]- 476.27659 214.2
[M+NH4]+ 495.31769 217.3
[M+K]+ 516.24703 207.8
[M+H-H2O]+ 460.28113 204.7
[M+HCOO]- 522.28207 224.3
[M+CH3COO]- 536.29772 239.8
[M+Na-2H]- 498.25854 208.9
[M]+ 477.28332 208.3
[M]- 477.28442 208.3
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.