CID 5481009

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

Structural Information

Molecular Formula
C41H65N7O11
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)[C@H](CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H65N7O11/c1-13-20-48(27(8)35(52)47-32(24(5)14-2)37(54)46-31(23(3)4)39(56)58-12)38(55)29(21-28-18-16-15-17-19-28)44-34(51)26(7)42-33(50)25(6)43-36(53)30(22-49)45-40(57)59-41(9,10)11/h13,15-19,23-27,29-32,49H,1,14,20-22H2,2-12H3,(H,42,50)(H,43,53)(H,44,51)(H,45,57)(H,46,54)(H,47,52)/t24-,25-,26-,27?,29-,30-,31-,32-/m0/s1
InChIKey
KFPMTZVJZDXAAN-QIIMIHEHSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]-prop-2-enylamino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.4742 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.48148 276.8
[M+Na]+ 854.46342 274.1
[M-H]- 830.46692 284.9
[M+NH4]+ 849.50802 279.9
[M+K]+ 870.43736 266.0
[M+H-H2O]+ 814.47146 254.5
[M+HCOO]- 876.47240 280.2
[M+CH3COO]- 890.48805 320.1
[M+Na-2H]- 852.44887 318.2
[M]+ 831.47365 319.8
[M]- 831.47475 319.8
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.