CID 501711

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

Structural Information

Molecular Formula
C26H40N4O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NCC2CCCCC2)O
InChI
InChI=1S/C26H40N4O6/c1-26(2,3)36-25(35)30-20(15-21(27)31)23(33)29-19(14-17-10-6-4-7-11-17)22(32)24(34)28-16-18-12-8-5-9-13-18/h4,6-7,10-11,18-20,22,32H,5,8-9,12-16H2,1-3H3,(H2,27,31)(H,28,34)(H,29,33)(H,30,35)/t19-,20-,22+/m0/s1
InChIKey
YIKSNHFMQAPFBX-JAXLGGSGSA-N
Compound name
tert-butyl N-[(2S)-4-amino-1-[[(2S,3R)-4-(cyclohexylmethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.2948 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.30208 219.0
[M+Na]+ 527.28402 212.5
[M-H]- 503.28752 220.3
[M+NH4]+ 522.32862 221.6
[M+K]+ 543.25796 213.4
[M+H-H2O]+ 487.29206 209.8
[M+HCOO]- 549.29300 230.5
[M+CH3COO]- 563.30865 250.1
[M+Na-2H]- 525.26947 213.0
[M]+ 504.29425 213.0
[M]- 504.29535 213.0
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.