CID 448183

Her2/neu (654-662) gp2

Structural Information

Molecular Formula
C42H77N9O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C42H77N9O11/c1-14-23(10)30(43)37(56)51-34(25(12)16-3)41(60)47-28(19-52)36(55)45-26(13)35(54)49-32(22(8)9)39(58)50-31(21(6)7)38(57)44-18-29(53)48-33(24(11)15-2)40(59)46-27(42(61)62)17-20(4)5/h20-28,30-34,52H,14-19,43H2,1-13H3,(H,44,57)(H,45,55)(H,46,59)(H,47,60)(H,48,53)(H,49,54)(H,50,58)(H,51,56)(H,61,62)/t23-,24-,25-,26-,27-,28-,30-,31-,32-,33-,34-/m0/s1
InChIKey
XQIXDDUJIUUELO-JZOOTMHBSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

883.5743 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.58158 299.9
[M+Na]+ 906.56352 292.5
[M-H]- 882.56702 308.5
[M+NH4]+ 901.60812 301.6
[M+K]+ 922.53746 288.6
[M+H-H2O]+ 866.57156 277.2
[M+HCOO]- 928.57250 301.2
[M+CH3COO]- 942.58815 302.9
[M+Na-2H]- 904.54897 344.7
[M]+ 883.57375 340.8
[M]- 883.57485 340.8
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

patents stripe