CID 137699685

79079-11-1

Structural Information

Molecular Formula
C75H160N23O5
SMILES
CC[C@H](C)[C@@H](CN1CCC[C@H]1CN2CCC[C@H]2CN[C@@H](CCCCN)CN[CH]CN[C@@H](CCCN=C(N)N)CN[C@@H](CCC(=O)O)CN[C@@H](CC(C)C)CN[C@@H](CC(C)C)CN[CH]CN)NC[C@H]([C@@H](C)O)NC[C@H](C(C)C)NC[C@H](CCC(=O)O)NC[C@H](CCCN=C(N)N)NC[CH]CCCCN
InChI
InChI=1S/C75H160N23O5/c1-10-58(8)71(96-52-70(59(9)99)95-51-69(57(6)7)94-48-64(27-29-73(102)103)90-45-61(22-17-34-87-74(79)80)85-33-16-12-11-14-30-76)54-98-40-20-25-68(98)53-97-39-19-24-67(97)50-93-60(21-13-15-31-77)43-84-37-38-86-62(23-18-35-88-75(81)82)46-89-63(26-28-72(100)101)47-91-66(42-56(4)5)49-92-65(41-55(2)3)44-83-36-32-78/h16,36-37,55-71,83-86,89-96,99H,10-15,17-35,38-54,76-78H2,1-9H3,(H,100,101)(H,102,103)(H4,79,80,87)(H4,81,82,88)/t58-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+/m0/s1
InChIKey
NCFHGYXNXOVYIE-DMJQNVSWSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1010
References

0
Patents

1463.2972 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1464.3045 351.7
[M+Na]+ 1486.2864 340.2
[M-H]- 1462.2899 351.9
[M+NH4]+ 1481.3310 348.5
[M+K]+ 1502.2604 350.7
[M+H-H2O]+ 1446.2945 326.7
[M+HCOO]- 1508.2954 345.6
[M+CH3COO]- 1522.3111 345.1
[M+Na-2H]- 1484.2719 396.8
[M]+ 1463.2967 363.9
[M]- 1463.2977 363.9
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.