CID 476742

Dngrtpgs

Structural Information

Molecular Formula
C30H50N12O14
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)N)O
InChI
InChI=1S/C30H50N12O14/c1-13(44)23(28(54)42-7-3-5-18(42)27(53)37-11-21(47)39-17(12-43)29(55)56)41-26(52)15(4-2-6-35-30(33)34)38-20(46)10-36-25(51)16(9-19(32)45)40-24(50)14(31)8-22(48)49/h13-18,23,43-44H,2-12,31H2,1H3,(H2,32,45)(H,36,51)(H,37,53)(H,38,46)(H,39,47)(H,40,50)(H,41,52)(H,48,49)(H,55,56)(H4,33,34,35)/t13-,14+,15+,16+,17+,18+,23+/m1/s1
InChIKey
YMSGGBWZQHDVBX-XHTKPCMDSA-N
Compound name
(3S)-3-amino-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

802.35693 Da
Monoisotopic Mass

-10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.36421 265.4
[M+Na]+ 825.34615 254.8
[M-H]- 801.34965 268.0
[M+NH4]+ 820.39075 264.3
[M+K]+ 841.32009 261.6
[M+H-H2O]+ 785.35419 242.2
[M+HCOO]- 847.35513 264.4
[M+CH3COO]- 861.37078 266.9
[M+Na-2H]- 823.33160 303.5
[M]+ 802.35638 288.7
[M]- 802.35748 288.7
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.