CID 476687

Rkilfldg

Structural Information

Molecular Formula
C45H76N12O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C45H76N12O11/c1-7-27(6)37(57-40(64)30(17-11-12-18-46)52-38(62)29(47)16-13-19-50-45(48)49)44(68)56-32(21-26(4)5)42(66)54-33(22-28-14-9-8-10-15-28)43(67)53-31(20-25(2)3)41(65)55-34(23-35(58)59)39(63)51-24-36(60)61/h8-10,14-15,25-27,29-34,37H,7,11-13,16-24,46-47H2,1-6H3,(H,51,63)(H,52,62)(H,53,67)(H,54,66)(H,55,65)(H,56,68)(H,57,64)(H,58,59)(H,60,61)(H4,48,49,50)/t27-,29-,30-,31-,32-,33-,34-,37-/m0/s1
InChIKey
MJNLRFFPYQFZIP-DNFQLDQNSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

960.5756 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.58288 308.6
[M+Na]+ 983.56482 300.3
[M-H]- 959.56832 314.9
[M+NH4]+ 978.60942 309.3
[M+K]+ 999.53876 300.8
[M+H-H2O]+ 943.57286 284.0
[M+HCOO]- 1005.5738 308.4
[M+CH3COO]- 1019.5895 309.8
[M+Na-2H]- 981.55027 354.9
[M]+ 960.57505 344.5
[M]- 960.57615 344.5
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.