CID 86577380

(2s)-2,6-diamino-n-[(1s)-2-methyl-1-[[(r)-phenyl-(trimethyl[?]yl)methyl]carbamoyl]butyl]hexanamide

Structural Information

Molecular Formula
C29H47BN4O4
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)[C@H](C4=CC=CC=C4)NC(=O)[C@H](C(C)CC)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C29H47BN4O4/c1-6-18(2)24(33-26(35)21(32)14-10-11-15-31)27(36)34-25(19-12-8-7-9-13-19)30-37-23-17-20-16-22(28(20,3)4)29(23,5)38-30/h7-9,12-13,18,20-25H,6,10-11,14-17,31-32H2,1-5H3,(H,33,35)(H,34,36)/t18?,20-,21+,22-,23+,24+,25+,29-/m1/s1
InChIKey
QSVOQDTWQBRCDZ-DXYZZENPSA-N
Compound name
(2S)-2,6-diamino-N-[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]pentan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.369 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.37628 254.2
[M+Na]+ 549.35822 247.3
[M-H]- 525.36172 254.7
[M+NH4]+ 544.40282 257.4
[M+K]+ 565.33216 252.0
[M+H-H2O]+ 509.36626 241.0
[M+HCOO]- 571.36720 256.2
[M+CH3COO]- 585.38285 265.1
[M+Na-2H]- 547.34367 248.2
[M]+ 526.36845 262.8
[M]- 526.36955 262.8
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.