CID 5481007

Boc-a-a-p-(n-propenyl)-a-i-v-ome

Structural Information

Molecular Formula
C38H60N6O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)C(C)N(CC=C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H60N6O9/c1-13-20-44(26(8)33(47)43-30(23(5)14-2)34(48)42-29(22(3)4)36(50)52-12)35(49)28(21-27-18-16-15-17-19-27)41-32(46)24(6)39-31(45)25(7)40-37(51)53-38(9,10)11/h13,15-19,22-26,28-30H,1,14,20-21H2,2-12H3,(H,39,45)(H,40,51)(H,41,46)(H,42,48)(H,43,47)/t23-,24-,25-,26?,28-,29-,30-/m0/s1
InChIKey
LFVZUINPQSQBFQ-STQJMJEYSA-N
Compound name
methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-prop-2-enylamino]propanoylamino]pentanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.4422 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.44948 242.0
[M+Na]+ 767.43142 262.9
[M-H]- 743.43492 267.9
[M+NH4]+ 762.47602 268.2
[M+K]+ 783.40536 261.7
[M+H-H2O]+ 727.43946 246.7
[M+HCOO]- 789.44040 216.8
[M+CH3COO]- 803.45605 306.3
[M+Na-2H]- 765.41687 302.4
[M]+ 744.44165 236.8
[M]- 744.44275 236.8
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.