CID 484293

(2r)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-(3-guanidinopropyl)amino]acetyl]-(3-guanidinopropyl)amino]acetyl]-[(4-hydroxy-1,2,5-thiadiazol-3-yl)methyl]amino]acetyl]-(3-guanidinopropyl)amino]acetyl]amino]-5-guanidino-pentanamide

Structural Information

Molecular Formula
C37H72N22O7S
SMILES
C(CCCNCC(=O)N(CCCN=C(N)N)CC(=O)N(CCCN=C(N)N)CC(=O)N(CC1=NSNC1=O)CC(=O)N(CCCN=C(N)N)CC(=O)N[C@H](CCCN=C(N)N)C(=O)N)CCN
InChI
InChI=1S/C37H72N22O7S/c38-10-3-1-2-4-11-48-19-28(61)57(17-7-14-51-36(44)45)22-29(62)58(18-8-15-52-37(46)47)23-31(64)59(20-26-33(66)55-67-54-26)24-30(63)56(16-6-13-50-35(42)43)21-27(60)53-25(32(39)65)9-5-12-49-34(40)41/h25,48H,1-24,38H2,(H2,39,65)(H,53,60)(H,55,66)(H4,40,41,49)(H4,42,43,50)(H4,44,45,51)(H4,46,47,52)/t25-/m1/s1
InChIKey
QFMBOSJVVWKTPK-RUZDIDTESA-N
Compound name
(2R)-2-[[2-[[2-[[2-[[2-[[2-(6-aminohexylamino)acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]-[(4-oxo-1,2,5-thiadiazol-3-yl)methyl]amino]acetyl]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

968.5675 Da
Monoisotopic Mass

-8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.57478 293.8
[M+Na]+ 991.55672 285.7
[M-H]- 967.56022 293.7
[M+NH4]+ 986.60132 293.2
[M+K]+ 1007.5307 293.7
[M+H-H2O]+ 951.56476 272.9
[M+HCOO]- 1013.5657 291.9
[M+CH3COO]- 1027.5814 293.1
[M+Na-2H]- 989.54217 337.5
[M]+ 968.56695 325.0
[M]- 968.56805 325.0
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.