CID 9941306

Nelipepimut-s

Structural Information

Molecular Formula
C50H78N10O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C50H78N10O11/c1-8-31(6)42(60-44(64)35(52)21-15-16-22-51)49(69)58-37(25-33-17-11-9-12-18-33)45(65)53-27-41(62)55-40(28-61)48(68)57-36(23-29(2)3)46(66)54-32(7)43(63)56-38(26-34-19-13-10-14-20-34)47(67)59-39(50(70)71)24-30(4)5/h9-14,17-20,29-32,35-40,42,61H,8,15-16,21-28,51-52H2,1-7H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,68)(H,58,69)(H,59,67)(H,60,64)(H,70,71)/t31-,32-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKey
AHOKKYCUWBLDST-QYULHYBRSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

3447
Patents

994.58514 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.59242 316.8
[M+Na]+ 1017.5744 325.5
[M+NH4]+ 1012.6190 326.8
[M+K]+ 1033.5483 312.9
[M-H]- 993.57786 321.6
[M+Na-2H]- 1015.5598 344.9
[M]+ 994.58459 326.1
[M]- 994.58569 326.1
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

patents stripe