CID 90659134

Cyanophycin primer

Structural Information

Molecular Formula
C30H53N15O13
SMILES
C(C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)N[C@@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)N)CN=C(N)N
InChI
InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t13-,14-,15-,16-,17-,18-/m0/s1
InChIKey
SHZNCSVWZLZUED-QQCJEOGWSA-N
Compound name
(2S)-2-[[(3S)-3-amino-4-[[(2S)-1-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropyl]amino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

831.3947 Da
Monoisotopic Mass

-10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.40198 262.6
[M+Na]+ 854.38392 250.1
[M-H]- 830.38742 265.2
[M+NH4]+ 849.42852 260.9
[M+K]+ 870.35786 257.8
[M+H-H2O]+ 814.39196 240.4
[M+HCOO]- 876.39290 260.8
[M+CH3COO]- 890.40855 263.1
[M+Na-2H]- 852.36937 309.1
[M]+ 831.39415 283.0
[M]- 831.39525 283.0
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.