CID 99814

Nsc 224135

Structural Information

Molecular Formula
C65H92N12O17
SMILES
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)NCCCO)C
InChI
InChI=1S/C65H92N12O17/c1-30(2)44-62(88)76-25-17-20-39(76)60(86)72(13)28-41(79)74(15)51(32(5)6)64(90)92-36(11)46(58(84)68-44)70-56(82)38-23-22-34(9)54-48(38)67-50-43(49(66-24-19-27-78)53(81)35(10)55(50)94-54)57(83)71-47-37(12)93-65(91)52(33(7)8)75(16)42(80)29-73(14)61(87)40-21-18-26-77(40)63(89)45(31(3)4)69-59(47)85/h22-23,30-33,36-37,39-40,44-47,51-52,66,78H,17-21,24-29H2,1-16H3,(H,68,84)(H,69,85)(H,70,82)(H,71,83)
InChIKey
YVWRXQNOVHZGLQ-UHFFFAOYSA-N
Compound name
2-(3-hydroxypropylamino)-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1312.6703 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1313.6776 347.8
[M+Na]+ 1335.6595 351.0
[M-H]- 1311.6630 341.1
[M+NH4]+ 1330.7041 345.7
[M+K]+ 1351.6335 327.2
[M+H-H2O]+ 1295.6676 323.1
[M+HCOO]- 1357.6685 344.7
[M+CH3COO]- 1371.6842 345.6
[M+Na-2H]- 1333.6450 354.2
[M]+ 1312.6698 362.1
[M]- 1312.6708 362.1
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.